9,10-Epoxystearic acid, cis-
PubChem CID: 119250
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| Compound Synonyms | Epoxyoleic acid, 24560-98-3, rac cis-9,10-Epoxystearic Acid, Octadecanoic acid, 9,10-epoxy-, cis-, cis-9,10-Epoxystearic acid, Oxiraneoctanoic acid, 3-octyl-, cis-, cis-DL-9,10-Epoxystearic acid, 8-[(2S,3R)-3-octyloxiran-2-yl]octanoic acid, cis-?9,?10-?Epoxystearic acid, (+-)-cis-9,10-Epoxystearic acid, cis-9,10-Epoxyoctadecanoic acid, BRN 0085932, V168Q47TLP, 9,10-Epoxystearic acid, cis-, 9S,10R-epoxy-stearic acid, (2R,3S)-rel-3-Octyl-2-oxiraneoctanoic Acid, 9S,10R-epoxy-octadecanoic acid, DTXSID40179300, Oxiraneoctanoic acid, 3-octyl-, (2R,3S)-rel-, 5-18-06-00055 (Beilstein Handbook Reference), 2-Oxiraneoctanoic acid, 3-octyl-, (2R,3S)-rel-, (+/-)-CIS-9,10-EPOXYSTEARIC ACID, cis-3-Octyloxirane octanoic acid, (Z,Z)-5,11-Eicosadienoic Acid Methyl Ester, CHEBI:82464, (5Z,11Z)-5,11-Eicosadienoic Acid Methyl Ester, (5Z,11Z)-Eicosadienoic Acid Methyl Ester, Keteleeronic Acid Methyl Ester, all-cis-5,11-Eicosadienoic Acid Methyl Ester, UNII-V168Q47TLP, (9S,10R)-epoxystearic acid, SCHEMBL2727903, CHEMBL4788671, DTXCID30101791, (9S,10R)-epoxyoctadecanoic acid, CHEBI:138262, IMYZYCNQZDBZBQ-SJORKVTESA-N, LMFA02000001, AKOS040740749, FE27493, MS-24299, 8-(3-Octyl-2-oxiranyl)octanoic acid, cis, HY-129554, CS-0106634, OXIRINEOCTANOIC ACID,3-OCTYL-, CIS-, F82484 |
|---|---|
| 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 | Other Octadecanoids |
| Deep Smiles | CCCCCCCC[C@H]O[C@H]3CCCCCCCC=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(2S,3R)-3-octyloxiran-2-yl]octanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | IMYZYCNQZDBZBQ-SJORKVTESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | cis-9,10-epoxystearic acid, epoxyoleic acid, oxiraneoctanoic acid,3-octyl-,cis- |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, C[C@@H]1O[C@@H]1C |
| Compound Name | 9,10-Epoxystearic acid, cis- |
| Exact Mass | 298.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m1/s1 |
| Smiles | CCCCCCCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Octadecanoids |
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