8,11-Octadecadienoic acid, methyl ester
PubChem CID: 5319737
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| Compound Synonyms | 8,11-Octadecadienoic acid, methyl ester, SCHEMBL2272748, IQTMIKSIMGHIIR-MVKOLZDDSA-N, Methyl (8E,11E)-8,11-octadecadienoate, Methyl (8E,11E)-8,11-octadecadienoate # |
|---|---|
| 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 | CCCCCC/C=C/C/C=C/CCCCCCC=O)OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (8E,11E)-octadeca-8,11-dienoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQTMIKSIMGHIIR-MVKOLZDDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7368421052631579 |
| Logs | -5.954 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.767 |
| Synonyms | methyl ester of 8,11-octadecadienoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | 8,11-Octadecadienoic acid, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.9723698 |
| Inchi | InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9,11-12H,3-7,10,13-18H2,1-2H3/b9-8+,12-11+ |
| Smiles | CCCCCC/C=C/C/C=C/CCCCCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all