Decanoic acid, 3-hexenyl ester, (Z)-
PubChem CID: 5367684
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| Compound Synonyms | (Z)-3-Hexenyl decanoate, 85554-69-4, 3-Hexenyl decanoate, cis-3-Hexenyl decanoate, Decanoic acid, 3-hexenyl ester, (Z)-, [(Z)-hex-3-enyl] decanoate, EINECS 287-601-3, z-3-hexenyl decanoate, cis-3-Hexenyl n-decanoate, (3Z)-3-Hexenyl decanoate, SCHEMBL21958204, (3Z)-3-Hexen-1-yl decanoate, (Z)-Hex-3-en-1-yl decanoate, DTXSID10893869, (3Z)-HEX-3-EN-1-YL DECANOATE, NS00064844, Q63391899 |
|---|---|
| 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 | CCCCCCCCCC=O)OCC/C=CCC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-3-enyl] decanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H30O2 |
| Inchi Key | APSRJAGZYONPLL-VURMDHGXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | cis-3-hexenyldocanoate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | Decanoic acid, 3-hexenyl ester, (Z)- |
| Exact Mass | 254.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.41 |
| 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/C16H30O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h6,8H,3-5,7,9-15H2,1-2H3/b8-6- |
| Smiles | CCCCCCCCCC(=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 Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697796