7,10,13-Hexadecatrienoic acid methyl ester
PubChem CID: 556196
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| Compound Synonyms | 7,10,13-HEXADECATRIENOIC ACID METHYL ESTER, 56554-30-4, DTXSID10339434, methyl 7,10,13-hexadecatrienoate, 7,10,13-Hexadecatrienoic acid, methyl ester, METHYL HEXADECA-7,10,13-TRIENOATE, DTXCID50290515, CHEBI:189925 |
|---|---|
| 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 | CCC=CCC=CCC=CCCCCCC=O)OC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl hexadeca-7,10,13-trienoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H28O2 |
| Inchi Key | DUOCBVNCDAEWTB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | methyl ester of 7,10,13 hexadecatrienoic acid |
| Esol Class | Soluble |
| Functional Groups | CC=CC, COC(C)=O |
| Compound Name | 7,10,13-Hexadecatrienoic acid methyl ester |
| Exact Mass | 264.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h4-5,7-8,10-11H,3,6,9,12-16H2,1-2H3 |
| Smiles | CCC=CCC=CCC=CCCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006