12-Octadecenoic acid
PubChem CID: 5282762
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| Compound Synonyms | 12-Octadecenoic acid, (E)-octadec-12-enoic acid, trans-12-octadecenoic acid, trans-12-elaidic acid, 7378-88-3, 12E-octadecenoic acid, 13126-38-0, TRANS-12-OCTADECENOIC ACID (C18:1,*(TRANS-12)), octadec-12-enoic acid, (E)-octadec-12-enoicacid, SCHEMBL1427787, SCHEMBL2318558, CHEBI:196197, OXEDXHIBHVMDST-VOTSOKGWSA-N, DTXSID701009343, LMFA01030079 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-octadec-12-enoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 6.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C18H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXEDXHIBHVMDST-VOTSOKGWSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.628 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.794 |
| Synonyms | 12-Octadecenoate, 12-Octadecenoic acid, (trans)-isomer, 12-Octadecenoic acid, (cis)-isomer, trans-12-Octadecenoic acid, 12-Octadecenoic acid, sodium salt, (Z)-isomer, cis-12-Octadecenoic acid, 12-Octadecenoic acid, trans-12-Octadecenoate, trans-12-Elaidate |
| Compound Name | 12-Octadecenoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 282.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -5.4145015999999995 |
| Inchi | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7H,2-5,8-17H2,1H3,(H,19,20)/b7-6+ |
| Smiles | CCCCC/C=C/CCCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients