Ethyl 3-hexenoate, (3Z)-
PubChem CID: 5362623
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| Compound Synonyms | ethyl (Z)-hex-3-enoate, Ethyl (E)-3-hexenoate, Ethyl (Z)hex-3-enoate, 64187-83-3, Ethyl (Z)-3-hexenoate, Ethyl (3Z)-3-hexenoate, Ethyl 3-hexenoate, (3Z)-, ETHYL CIS-3-HEXENOATE, 3-Hexenoic acid, ethyl ester, (Z)-, R35DY1229O, Ethyl cis-hex-3-enoate, EINECS 264-724-0, 3-Hexenoic acid, ethyl ester, (3Z)-, FEMA NO. 4112, ETHYL 3-HEXENOATE, CIS-, DTXSID701314453, ETHYL (3Z)-HEX-3-ENOATE, ETHYL CIS-3-HEXENOATE [FHFI], UNII-R35DY1229O, Ethyl 3Z-Hexenoate, Ethyl(Z)hex-3-enoate, (3Z)-ethyl 3-hexenoate, SCHEMBL148958, Ethyl ester(Z)-3-Hexenoic acid, DTXCID10911911, CHEBI:195733, LMFA07010849, AKOS006229067, DB-319284, Q27287731 |
|---|---|
| Ghose Rule | False |
| 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=CCC=O)OCC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in melon, yellow and purple passion fruits, quince, Chinese quince, prickly pear, kiwi fruit and Mexican breadfruit (Monstera deliciosa). Flavouring agent. Ethyl (E)-3-hexenoate is found in fruits. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (Z)-hex-3-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Inchi Key | VTSFIPHRNAESED-WAYWQWQTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-Hexenoic acid, ethyl ester, (3E)-, Ethyl (3E)-3-hexenoate, Ethyl (E)-3-hexenoate, Ethyl (E)hex-3-enoate, Ethyl (Z)hex-3-enoate, Ethyl 3-hexenoate, Ethyl ester(Z)-3-hexenoic acid, Ethyl hex-3-enoate, Ethyl hydrosorbate, Ethyl trans-3-hexenoate, FEMA 3342, Ethyl (e)-3-hexenoic acid, Ethyl (3Z)-3-hexenoate, Ethyl (Z)-3-hexenoate, Ethyl (Z)-hex-3-enoate, Ethyl cis-3-hexenoate, Ethyl cis-hex-3-enoate, ethyl(z)-hex-3-enoate |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | Ethyl 3-hexenoate, (3Z)- |
| Kingdom | Organic compounds |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| 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 |
| Inchi | InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5- |
| Smiles | CC/C=C\CC(=O)OCC |
| 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 Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b