(2R)-2-Propyl-4-hexynoic acid
CAS Number: 155899-34-6
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CCC[C@H](CC#CC)C(O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C9H14O2
Molecular Weight
154.208
Drug-likeness
-5.8685
CAS
155899-34-6
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 155899-34-6 |
| Molecule Name | (2R)-2-Propyl-4-hexynoic acid |
| Molecular Formula | C9H14O2 |
| SMILES | CCC[C@H](CC#CC)C(O)=O |
| InChI | InChI=1S/C9H14O2/c1-3-5-7-8(6-4-2)9(10)11/h8H,4,6-7H2,1-2H3,(H,10,11)/t8-/m1/s1 |
| InChI Key | AAFSOWLNAOPEQF-MRVPVSSYSA-N |
| CanonicalSyTyLFy | 5737124480f66f19 |
| TotalMolweight | 154.208 |
| Molecular Weight | 154.208 |
| MonoisotopicMass | 154.09938 |
| CLogP | 2.2778 |
| CLogS | -3.885 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 145.7 |
| Relative PSA | 0.17941 |
| PolarSurfaceArea | 37.3 |
| Drug-likeness | -5.8685 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.72727 |
| Molecula Flexibility | 0.6804 |
| Molecular Complexity | 0.56664 |
| Fragments | 1 |
| Non HAtoms | 11 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Sp3Atoms | 7 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |