methyl (E)-octadec-2-enoate
PubChem CID: 5370350
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| Compound Synonyms | Methyl octadecenoate, methyl (E)-octadec-2-enoate, 27234-05-5, 2-Octadecenoic acid methyl ester, 2-Octadecenoic acid, methyl ester, (E)-, 14663-11-7, 14435-34-8, 2-Octadecenoic acid, methyl ester, Octadecenoic acid, methyl ester, methyl trans-2-octadecenoate, SCHEMBL864033, Methyl (2E)-2-octadecenoate #, 2(E)-OCTADECENOIC ACID METHYL ESTER |
|---|---|
| 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 | CCCCCCCCCCCCCCC/C=C/C=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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-octadec-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYUVJOWXJUNPHY-ISLYRVAYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8421052631578947 |
| Logs | -6.744 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.514 |
| Synonyms | methyl octadecenoate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(=O)OC |
| Compound Name | methyl (E)-octadec-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -5.9205689999999995 |
| 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/h17-18H,3-16H2,1-2H3/b18-17+ |
| Smiles | CCCCCCCCCCCCCCC/C=C/C(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Indica (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all