11,13-Eicosadienoic acid, methyl ester
PubChem CID: 5365674
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| Compound Synonyms | 11,13-Eicosadienoic acid, methyl ester, Methyl 11,13-icosadienoate, Methyl 11,13-eicosadienoate, QKVKDCGPQOJFNM-BNFZFUHLSA-N |
|---|---|
| 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 | Unsaturated fatty acids, Wax monoesters |
| Deep Smiles | CCCCCC/C=C/C=C/CCCCCCCCCC=O)OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (11E,13E)-icosa-11,13-dienoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKVKDCGPQOJFNM-BNFZFUHLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.941 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.403 |
| Synonyms | 11,13-eicosadienoic acid methyl ester |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C, COC(C)=O |
| Compound Name | 11,13-Eicosadienoic acid, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 322.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.8144046000000005 |
| Inchi | InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h8-11H,3-7,12-20H2,1-2H3/b9-8+,11-10+ |
| Smiles | CCCCCC/C=C/C=C/CCCCCCCCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates, Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mimosa Pudica (Plant) Rel Props:Reference:ISBN:9770972795006