3-Octen-1-ol, acetate, (E)-
PubChem CID: 5363205
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| Compound Synonyms | 3-Octen-1-ol, acetate, (E)-, [(E)-oct-3-enyl] acetate, (e)-3-octenyl acetate, (E)-3-Octen-1-ol acetate, ACETATE 3-OCTEN-1-OL (Z), 35602-33-6, (3E)-3-Octenyl acetate #, SCHEMBL1301570, SCHEMBL3083305, DB-257911, Q67880216 |
|---|---|
| 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/CCOC=O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-oct-3-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Inchi Key | PHXNWSHRRVPWLO-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | (e)-3-octenyl acetate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | 3-Octen-1-ol, acetate, (E)- |
| 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/c1-3-4-5-6-7-8-9-12-10(2)11/h6-7H,3-5,8-9H2,1-2H3/b7-6+ |
| Smiles | CCCC/C=C/CCOC(=O)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 Heracleum Candolleanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699304