13-Octadecenoic acid, methyl ester
PubChem CID: 543418
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 42199-38-2, DTXSID20337567, 13-Octadecenoic acid, methyl ester, methyl 13-octadecenoate, DTXCID10288655 |
|---|---|
| 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 | CCCCC=CCCCCCCCCCCCC=O)OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl octadec-13-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H36O2 |
| Inchi Key | OPLQDSJPOHPOSZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | methyl ester of trans-13 octadecenoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, COC(C)=O |
| Compound Name | 13-Octadecenoic acid, methyl ester |
| Exact Mass | 296.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.5 |
| 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/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7H,3-5,8-18H2,1-2H3 |
| Smiles | CCCCC=CCCCCCCCCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006