1-Octenyl acetate
PubChem CID: 5352540
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| Compound Synonyms | 1-Octenyl acetate, (1E)-1-Octenyl acetate, Octen-1-ol, acetate, [(E)-oct-1-enyl] acetate, oct-1-enyl acetate, 1-Octen-1-ol, acetate, 1-Octen-1-ol, 1-acetate, SCHEMBL2171343, BQZSFXARLMHSGX-CMDGGOBGSA-N, AKOS006274340, Q67866109 |
|---|---|
| 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 | CCCCCC/C=C/OC=O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Octen-1-ol acetate is a member of the class of compounds known as enol esters. Enol esters are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group. Octen-1-ol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Octen-1-ol acetate can be found in sweet basil, which makes octen-1-ol acetate a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-oct-1-enyl] acetate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BQZSFXARLMHSGX-CMDGGOBGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.78 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.422 |
| Synonyms | (1E)-1-Octenyl acetate, 1-Octenyl acetate, Oct-1-enyl acetate, (1E)-Oct-1-en-1-yl acetic acid, Octen-1-ol acetic acid, 1- octenyl acetate, 1-octenyl acetate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/OC(C)=O |
| Compound Name | 1-Octenyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6007623999999994 |
| Inchi | InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+ |
| Smiles | CCCCCC/C=C/OC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enol esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Acinos Alpinus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<55::aid-ffj784>3.0.co;2-q - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1377122 - 7. Outgoing r'ship
FOUND_INto/from Lavandula Intermedia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1377122 - 8. Outgoing r'ship
FOUND_INto/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1377122 - 9. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699709 - 10. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ocimum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1217 - 12. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698713 - 14. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1397