8,11,14-Octadecatrienoic acid
PubChem CID: 21015
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| Compound Synonyms | 8,11,14-Octadecatrienoic acid, OCTADECA-8,11,14-TRIENOIC ACID |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadeca-8,11,14-trienoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Is Pains | False |
| Molecular Formula | C18H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTMZJQAVRYEWHS-UHFFFAOYSA-N |
| Fcsp3 | 0.6111111111111112 |
| Rotatable Bond Count | 13.0 |
| Compound Name | 8,11,14-Octadecatrienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.7781031999999986 |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-8,10-11H,2-3,6,9,12-17H2,1H3,(H,19,20) |
| Smiles | CCCC=CCC=CCC=CCCCCCCC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients