(Z)-3-hexenyl octanoate
PubChem CID: 5352267
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cis-3-Hexenyl caprylate, (Z)-3-Hexenyl octanoate, 61444-41-5, 3-Hexenyl octanoate, Octanoic acid, 3-hexenyl ester, (Z)-, cis-3-hexenyl octanoate, EINECS 262-799-4, cis-3-Hexanyl n-octanoate, Octanoic acid, (3Z)-3-hexenyl ester, (3Z)-3-Hexen-1-yl octanoate, DTXSID101020052, Octanoic acid, (3Z)-3-hexen-1-yl ester, [(Z)-hex-3-enyl] octanoate, VS9TFA6N4B, 3-Hexenyl octanoate, cis-, (3Z)-3-Hexenyl octanoate, 3-Hexenyl octanoate, (3Z)-, SCHEMBL3508497, DTXCID301477900, (3Z)-HEX-3-EN-1-YL OCTANOATE, DB-220274, NS00053112, Q67866068, 262-799-4 |
|---|---|
| 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)OCC/C=CCC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 185.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-3-enyl] octanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H26O2 |
| Inchi Key | DYIDDAHHUMHEEQ-VURMDHGXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | (z)-3-hexenyl octanoate, (z)-3-hexenyl-octanoate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | (Z)-3-hexenyl octanoate |
| Exact Mass | 226.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.35 |
| 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/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9-13H2,1-2H3/b8-6- |
| Smiles | CCCCCCCC(=O)OCC/C=C\CC |
| 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 Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165 - 2. Outgoing r'ship
FOUND_INto/from Pistacia Terebinthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699121