Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
PubChem CID: 6365696
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| Compound Synonyms | Geranyl caprylate, Geranyl octanoate, 51532-26-4, Geranyl caprylate (natural), [(2E)-3,7-dimethylocta-2,6-dienyl] octanoate, EINECS 257-256-3, Octanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-, Octanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester, Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, (E)-3,7-Dimethyl-2,6-octadienyl octanoate, DTXSID40885959, WE(8:2(2E,6E)(3Me,7Me)/8:0), ((2E)-3,7-dimethylocta-2,6-dienyl) octanoate, SCHEMBL756947, SCHEMBL756948, DTXCID50909953, CHEBI:196496, LMFA07010620, NS00057162, trans-3,7-Dimethyl-2,6-octadienyl octanoate, Q67879901, 257-256-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCC=O)OC/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-3,7-dimethylocta-2,6-dienyl] octanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O2 |
| Inchi Key | YYBMOGCOPQVSLQ-SAPNQHFASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | geranyl octanoate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester |
| Exact Mass | 280.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 280.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H32O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,14H,5-10,12-13,15H2,1-4H3/b17-14+ |
| Smiles | CCCCCCCC(=O)OC/C=C(\C)/CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Cymbopogon Khasianus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698585 - 2. Outgoing r'ship
FOUND_INto/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1222