Ethyl 4-decenoate, (4E)-
PubChem CID: 5362583
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ethyl trans-4-decenoate, 76649-16-6, Ethyl (E)-4-decenoate, ethyl 4-decenoate, ethyl (E)-dec-4-enoate, 4-Decenoic acid, ethyl ester, (E)-, FEMA No. 3642, 4-Decenoic acid, ethyl ester, (4E)-, Ethyl 4-decenoate, (4E)-, ETHYL (4E)-DEC-4-ENOATE, EINECS 278-509-4, Ethyl 4E-decenoate, Ethyl trans-dec-4-enoate, (E)-ethyl dec-4-enoate, Ethyl (4E)-4-decenoate, 3I89X5937N, trans-4-Decenoic Acid Ethyl Ester, ETHYL TRANS-4-DECENOATE [FHFI], 26825-88-7, Ethyl4-Decenoate, (4E)-ethyl 4-decenoate, UNII-3I89X5937N, MFCD00015574, Ethyltrans-4-decenoate, 4-Decenoic Acid Ethyl Ester, 4-Decenoic acid, ethyl ester, SCHEMBL673411, Ethyl ester(E)-4-Decenoic acid, FEMA 3642, trans-Obtusilic Acid Ethyl Ester, DTXSID90888516, CHEBI:169182, Ethyl ester(4E)-4-Decenoic acid, Ethyl trans-4-decenoate, AldrichCPR, LMFA07010868, AKOS015839550, HY-W127583, LS-14139, CS-0185804, D1931, NS00089510, D89947, Q27257252, 278-509-4 |
|---|---|
| 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 | CCCCC/C=C/CCC=O)OCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (E)-dec-4-enoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWNIQMQADACLCJ-CMDGGOBGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -4.425 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.945 |
| Synonyms | 4-Decenoic acid, ethyl ester, 4-Decenoic acid, ethyl ester, (4E)-, 4-Decenoic acid, ethyl ester, (E)-, Decasilate, Ethyl (4E)-4-decenoate, ethyl (E)-4-decenoate, Ethyl 4-decenoate, Ethyl 4E-decenoate, Ethyl ester(4e)-4-decenoic acid, Ethyl ester(e)-4-decenoic acid, Ethyl trans-4-decenoate, Ethyl trans-dec-4-enoate, FEMA 3642, Ethyl 4-decenoic acid, Ethyl (e)-4-decenoate, Ethyl ester(4E)-4-decenoic acid, ethyl (e)-4-decenoate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | Ethyl 4-decenoate, (4E)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| 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 | -2.875797199999999 |
| Inchi | InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+ |
| Smiles | CCCCC/C=C/CCC(=O)OCC |
| 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 Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700415