15,16-Epoxy-9,12-octadecadienoic acid
PubChem CID: 14212253
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| Compound Synonyms | FA 18:2+O, 15,16-epoxy-9,12-octadecadienoic acid, SCHEMBL3741569 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Epoxy fatty acids, Other Octadecanoids |
| Deep Smiles | CCCOC3C/C=C/C/C=C/CCCCCCCC=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | HKSDVVJONLXYKL-QGCGKJESSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | 15,16-epoxy-9,12-octadecadienoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC(=O)O, CC1OC1C |
| Compound Name | 15,16-Epoxy-9,12-octadecadienoic acid |
| Exact Mass | 294.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4+,12-10+ |
| Smiles | CCC1C(O1)C/C=C/C/C=C/CCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates, Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:ISBN:9788185042145