Heptanoic acid, 3-hexenyl ester, (Z)-
PubChem CID: 5367677
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| Compound Synonyms | cis-3-Hexenyl heptanoate, 61444-39-1, (Z)-Hex-3-enyl heptanoate, Heptanoic acid, 3-hexenyl ester, (Z)-, [(Z)-hex-3-enyl] heptanoate, (3Z)-3-Hexenyl heptanoate, EINECS 262-798-9, (Z)-3-Hexenyl heptanoate, SCHEMBL14157058, (3Z)-3-Hexen-1-yl heptanoate, DTXSID101009383, DB-215298, NS00052706 |
|---|---|
| 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 | CCCCCCC=O)OCC/C=CCC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 173.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-3-enyl] heptanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24O2 |
| Inchi Key | KBBLMMCEHYHHIW-VURMDHGXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | (z)-3-hexenyl heptanoate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | Heptanoic acid, 3-hexenyl ester, (Z)- |
| Exact Mass | 212.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 212.33 |
| 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/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h6,8H,3-5,7,9-12H2,1-2H3/b8-6- |
| Smiles | CCCCCCC(=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 Senna Alata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698946