2-Hexenyl isovalerate (2Z)-
PubChem CID: 5352465
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| Compound Synonyms | 2-Hexenyl isovalerate (2Z)-, Z9SZY65E2O, UNII-Z9SZY65E2O, 54675-77-3, cis-beta,gamma-Hexenyl isovalerate, Butanoic acid, 3-methyl-, (2Z)-2-hexenyl ester, Butanoic acid, 3-methyl-, 2-hexenyl ester, (Z)-, Butanoic acid, 3-methyl-, (2Z)-2-hexen-1-yl ester, (Z)-2-Hexenyl isovalerate, (Z)-hex-2-en-1-yl 3-methylbutanoate, CIS-.BETA.,.GAMMA.-HEXENYL ISOVALERATE, Q27295190 |
|---|---|
| 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 diesters, Wax monoesters |
| Deep Smiles | CCC/C=CCOC=O)CCC)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-2-enyl] 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Inchi Key | SAVRWHQEMHIAEB-SREVYHEPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | (z)-2-hexenyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | 2-Hexenyl isovalerate (2Z)- |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| 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/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6- |
| Smiles | CCC/C=C\COC(=O)CC(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 Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275