Hexenyl butyrate
PubChem CID: 21972060
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| Compound Synonyms | hexenyl butyrate, 2E-hexenylbutyrate, SCHEMBL1027164, DB-313953 |
|---|---|
| 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 | CCCC/C=C/OC=O)CCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-hex-1-enyl] butanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Inchi Key | OBVWCUHXDSWEJM-VQHVLOKHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | hexenyl butyrate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/OC(C)=O |
| Compound Name | Hexenyl butyrate |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| 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/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h7,9H,3-6,8H2,1-2H3/b9-7+ |
| Smiles | CCCC/C=C/OC(=O)CCC |
| 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 Jasminum Sambac (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698620 - 2. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697796