3-Hexenyl butyrate, (3E)-
PubChem CID: 5352331
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| Compound Synonyms | 53398-84-8, (E)-Hex-3-enyl butyrate, Butanoic acid, 3-hexenyl ester, (E)-, 3-Hexenyl butyrate, (E)-3-Hexenyl butyrate, [(E)-hex-3-enyl] butanoate, trans-3-Hexenyl Butyrate, 3-Hexenyl butyrate (E), (E)-3-Hexenyl butanoate, 3-Hexenyl butyrate, (3E)-, Butanoic acid, (3E)-3-hexen-1-yl ester, EINECS 258-516-9, OL7S17GR7U, Butanoic acid, (3E)-3-hexenyl ester, (3E)-3-Hexenyl butyrate, E-3-HEXENYL BUTYRATE, AI3-36052, (E)-Hex-3-en-1-yl butyrate, TRANS-3-HEXENYL BUTANOATE, DTXSID70880891, 3-HEXENYL BUTYRATE, (E)-, 3-HEXENYL BUTYRATE, TRANS-, (E)-BUTANOIC ACID-2-HEXENYL ESTER, ((E)-hex-3-enyl) butanoate, UNII-OL7S17GR7U, 3-Hexen-1-ol, butanoate, Hex-trans-2-enyl butyrate, E-Hex-3-en-1-yl butyrate, (E)-Hex-3-enyl n-butyrate, SCHEMBL309027, SCHEMBL3944018, (E)-3-Hexen-1-ol, butanoate, DTXCID70210452, ZCHOPXVYTWUHDS-UHFFFAOYSA-N, Butanoic acid, (E)-3-hexenyl ester, (3E)-HEX-3-EN-1-YL BUTANOATE, LS-13870, DB-247244, NS00089788, Q27285716 |
|---|---|
| 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 | CC/C=C/CCOC=O)CCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Butanoic acid 3-hexenyl ester is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Butanoic acid 3-hexenyl ester is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butanoic acid 3-hexenyl ester can be found in soy bean, which makes butanoic acid 3-hexenyl ester a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acid esters |
| 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)-hex-3-enyl] butanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCHOPXVYTWUHDS-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -3.666 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.276 |
| Synonyms | Hex-trans-2-enyl butyric acid, Butanoate 3-hexenyl ester, (e)-3-hexenyl butyrate, 3-hexenyl-ester, hexenyl butyrate, trans-3-, trans-3-hexenylbutyrate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | 3-Hexenyl butyrate, (3E)- |
| 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 | -2.1408624 |
| Inchi | InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5+ |
| Smiles | CCCC(=O)OCC/C=C/CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699407 - 2. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279