6-Octen-1-ol, 3,7-dimethyl-, acetate, (3S)-
CNP0277078.2 · C12H22O2 · View on COCONUT ↗
Identifiers
| Name | 6-Octen-1-ol, 3,7-dimethyl-, acetate, (3S)- |
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| IUPAC Name | [(3~{S})-3,7-dimethyloct-6-enyl] acetate |
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| COCONUT ID | CNP0277078.2 |
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| CAS | 67601-05-2 |
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| InChIKey | JOZKFWLRHCDGJA-NSHDSACASA-N |
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| InChI | InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1 |
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| SMILES | CC(=O)OCC[C@@H](C)CCC=C(C)C |
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Properties
| Molecular Formula | C12H22O2 |
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| Molecular Weight | 198.31 |
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| Exact Mass | 198.16198 |
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| Log P (ALogP) | 3.32 |
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| TPSA | 26.30 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 6 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.48 |
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| NP-likeness | 1.89 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | Acyclic monoterpenoids |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Fatty Acyls |
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| Chemical Subclass | Fatty alcohol esters |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
