12,13-Epoxy-9-octadecenoic acid
PubChem CID: 5283014
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| Compound Synonyms | 12,13-epoxy-9-octadecenoic acid, (E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid, 6799-85-5, 12,13-EpOME(9), CHEMBL281291, 11-(3-Pentyl-2-oxiranyl)-9-undcenoic acid, 9-Undecenoic acid, 11-(3-pentyl-2-oxiranyl)-, NSC56858, 11-(3-pentyloxiran-2-yl)undec-9-enoic acid, (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid, CHEBI:165794, 12,13-EODE, 12,13-EOA, BDBM50280208, LMFA02000276, 11-(3-Pentyl-2-oxiranyl)-9-undecenoic acid, (E)-11-(3-Pentyl-oxiranyl)-undec-9-enoic acid |
|---|---|
| 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 |
| Deep Smiles | CCCCCCOC3C/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 | 299.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | CCPPLLJZDQAOHD-DHZHZOJOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | 12,13-epoxy-9-octadecenoic acid, 12,13-epoxy-octadec-9-enoic-acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC(=O)O, CC1OC1C |
| Compound Name | 12,13-Epoxy-9-octadecenoic acid |
| Exact Mass | 296.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ |
| Smiles | CCCCCC1C(O1)C/C=C/CCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Baccharoides Anthelmintica (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279