Ethyl 4,7-octadienoate, (4Z)-
PubChem CID: 21159448
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ethyl (Z)-4,7-octadienoate, Ethyl cis-4,7-octadienoate, FEMA No. 3682, 69925-33-3, Ethyl 4,7-octadienoate, (4Z)-, VD2YQW659E, 4,7-Octadienoic acid, ethyl ester, (Z)-, UNII-VD2YQW659E, ethyl (4Z)-octa-4,7-dienoate, DTXSID501278106, ETHYL (Z)-OCTA-4,7-DIENOATE, ETHYL CIS-4,7-OCTADIENOATE [FHFI], (4Z)-ethyl 4,7-octadienoate, SCHEMBL18339360, LNOWXPKCCJROHI-SREVYHEPSA-N, DTXCID901708618, Q27291765 |
|---|---|
| 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 | CCOC=O)CC/C=CCC=C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (4Z)-octa-4,7-dienoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Inchi Key | LNOWXPKCCJROHI-SREVYHEPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | et ester-(z)-4,7-octadienoic acid |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, C=CC, COC(C)=O |
| Compound Name | Ethyl 4,7-octadienoate, (4Z)- |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| 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/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3/b7-6- |
| Smiles | CCOC(=O)CC/C=C\CC=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 Passiflora Edulis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729