Cetoleic Acid
PubChem CID: 5282771
Connections displayed (default: 10).
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| Compound Synonyms | Cetoleic acid, (Z)-docos-11-enoic acid, 1002-96-6, cis-11-docosenoic acid, 11Z-docosenoic acid, (Z)-11-docosenoic acid, Cetolic acid, 11-Docosenoic acid, (Z)-, cis-cetoleic acid, UNII-62EZI2C5SE, 62EZI2C5SE, Cetoleinsaeure, cis-docos-11-enoic acid, Docos-11c-ensaeure, (11Z)-docos-11-enoic acid, cis-Delta(11)-docosenoic acid, 22:1, n-11 cis, CHEBI:32428, docos-11c-enoic acid, 11-Docosenoic acid, (11Z)-, C22:1, n-11 cis, 11-DOCOSENOIC ACID, CIS-, (11Z)-11-DOCOSENOIC ACID, J12.483D, cis-11-docosenoate, (Z)-11-docosenoate, 22:1(N-11), cis-Delta(11)-docosenoate, (11Z)-docos-11-enoate, 11-docosaenoic acid, C22:1n-11, cis-cetoleate, 11Z-docosenoate, C22:1.n-11 cis, SCHEMBL198161, CHEMBL3103072, Fatty Acid 22:1 n-11 cis, Fatty Acid cis 22:1 n-11, DTXSID00920491, LMFA01030088, cis-Cetoleic acid (cis-22:1n-11), PD150669, Q27114930 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-docos-11-enoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Is Pains | False |
| Molecular Formula | C22H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJDZDTDNIULJBE-QXMHVHEDSA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 19.0 |
| Compound Name | Cetoleic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.318 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 338.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 338.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.865471200000002 |
| Inchi | InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11- |
| Smiles | CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients