cis-9,10-Epoxyoctadecanoic acid
PubChem CID: 12235227
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| Compound Synonyms | 8-[(2R,3S)-3-octyloxiran-2-yl]octanoic acid, 24560-98-3, 9R,10S-epoxy-stearic acid, cis-9,10-Epoxyoctadecanoic acid, 9R,10S-epoxy-octadecanoic acid, cis-9,10-Epoxystearic acid, rel-8-((2R,3S)-3-Octyloxiran-2-yl)octanoic acid, cis-9,10-poxystearic acid, cis-9,10-Epoxy-stearinsaure, CHEBI:138260, cis-9,10-epoxy-octadecanoic acid, LMFA02000002, MFCD00047001, (9R,10S)-9,10-epoxystearic acid, (9R,10S)-9,10-epoxyoctadecanoic acid, DB-246874, 2-Oxiraneoctanoic acid,3-octyl-,(2R,3S)-rel- |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(2R,3S)-3-octyloxiran-2-yl]octanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C18H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMYZYCNQZDBZBQ-DLBZAZTESA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -5.152 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.492 |
| Compound Name | cis-9,10-Epoxyoctadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.568695399999999 |
| 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+/m0/s1 |
| Smiles | CCCCCCCC[C@H]1[C@H](O1)CCCCCCCC(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lilium Hansonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Shorea Uliginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sonchus Microcarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Strychnos Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients