Chemical : (10S)-10,14-Dimethylpentadecyl 2-methylpropanoate
Casrn : 164260-04-2 |
MolName : (10S)-10,14-Dimethylpentadecyl 2-methylpropanoate |
MolecularFormula : C21H42O2 |
Smiles : CC(C)CCC[C@@H](C)CCCCCCCCCOC(C(C)C)=O |
InChI : InChI=1S/C21H42O2/c1-18(2)14-13-16-20(5)15-11-9-7-6-8-10-12-17-23-21(22)19(3)4/h18-20H,6-17H2,1-5H3/t20-/m0/s1 |
InChIK : WEUUVFYXSHQOIT-FQEVSTJZSA-N |
CanonicalSyTyLFy : fcb3632c1f0d10ea |
TotalMolweight : 326.562 |
Molweight : 326.562 |
MonoisotopicMass : 326.31848 |
CLogP : 7.5516 |
CLogS : -5.147 |
H Acceptors : 2 |
TotalSurfaceArea : 305.17 |
Relative PSA : 0.075499 |
PolarSurfaceArea : 26.3 |
Druglikeness : -8.9293 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.82609 |
Molecula Flexibility : 0.59715 |
Molecular Complexity : 0.45401 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 16 |
Sp3Atoms : 21 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |