Octyl 3,3-dimethylpent-4-enoate
CAS Number: 62394-48-3
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CCCCCCCCOC(CC(C)(C)C=C)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C15H28O2
Molecular Weight
240.385
Drug-likeness
-28.659
CAS
62394-48-3
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 62394-48-3 |
| Molecule Name | Octyl 3,3-dimethylpent-4-enoate |
| Molecular Formula | C15H28O2 |
| SMILES | CCCCCCCCOC(CC(C)(C)C=C)=O |
| InChI | InChI=1S/C15H28O2/c1-5-7-8-9-10-11-12-17-14(16)13-15(3,4)6-2/h6H,2,5,7-13H2,1,3-4H3 |
| InChI Key | KTJHFKUUAVCOGN-UHFFFAOYSA-N |
| CanonicalSyTyLFy | f00b81c9c23216bb |
| TotalMolweight | 240.385 |
| Molecular Weight | 240.385 |
| MonoisotopicMass | 240.20893 |
| CLogP | 5.2233 |
| CLogS | -3.593 |
| H Acceptors | 2 |
| TotalSurfaceArea | 223.06 |
| Relative PSA | 0.10329 |
| PolarSurfaceArea | 26.3 |
| Drug-likeness | -28.659 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.82353 |
| Molecula Flexibility | 0.64666 |
| Molecular Complexity | 0.42796 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 11 |
| Sp3Atoms | 13 |
| Symmetricatoms | 1 |
| Property | Value |
| CAS Number | 62394-48-3 |
| Molecule Name | Octyl 3,3-dimethylpent-4-enoate |
| Molecular Formula | C15H28O2 |
| SMILES | CCCCCCCCOC(CC(C)(C)C=C)=O |
| InChI | InChI=1S/C15H28O2/c1-5-7-8-9-10-11-12-17-14(16)13-15(3,4)6-2/h6H,2,5,7-13H2,1,3-4H3 |
| InChI Key | KTJHFKUUAVCOGN-UHFFFAOYSA-N |
| CanonicalSyTyLFy | f00b81c9c23216bb |
| TotalMolweight | 240.385 |
| Molecular Weight | 240.385 |
| MonoisotopicMass | 240.20893 |
| CLogP | 5.2233 |
| CLogS | -3.593 |
| H Acceptors | 2 |
| TotalSurfaceArea | 223.06 |
| Relative PSA | 0.10329 |
| PolarSurfaceArea | 26.3 |
| Drug-likeness | -28.659 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.82353 |
| Molecula Flexibility | 0.64666 |
| Molecular Complexity | 0.42796 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 11 |
| Sp3Atoms | 13 |
| Symmetricatoms | 1 |
| Property | Value |
| CAS Number | 62394-48-3 |
| Molecule Name | Octyl 3,3-dimethylpent-4-enoate |
| Molecular Formula | C15H28O2 |
| SMILES | CCCCCCCCOC(CC(C)(C)C=C)=O |
| InChI | InChI=1S/C15H28O2/c1-5-7-8-9-10-11-12-17-14(16)13-15(3,4)6-2/h6H,2,5,7-13H2,1,3-4H3 |
| InChI Key | KTJHFKUUAVCOGN-UHFFFAOYSA-N |
| CanonicalSyTyLFy | f00b81c9c23216bb |
| TotalMolweight | 240.385 |
| Molecular Weight | 240.385 |
| MonoisotopicMass | 240.20893 |
| CLogP | 5.2233 |
| CLogS | -3.593 |
| H Acceptors | 2 |
| TotalSurfaceArea | 223.06 |
| Relative PSA | 0.10329 |
| PolarSurfaceArea | 26.3 |
| Drug-likeness | -28.659 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.82353 |
| Molecula Flexibility | 0.64666 |
| Molecular Complexity | 0.42796 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 11 |
| Sp3Atoms | 13 |
| Symmetricatoms | 1 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |