6,9,12-Octadecatrienoic acid
PubChem CID: 5353640
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| Compound Synonyms | 6,9,12-Octadecatrienoic acid, (6E,9E,12E)-octadeca-6,9,12-trienoic acid, 1686-12-0, CHEMBL4127920, (6Z,9Z,12Z)-6,9,12-Octadecatrienoic acid, Gamma-inolenic acid, Gamolenic acid lithium salt, SCHEMBL154895, CHEBI:92327, BDBM50271616, AKOS032947842 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | VZCCETWTMQHEPK-YHTMAJSVSA-N |
| Fcsp3 | 0.6111111111111112 |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | 6,9,12-Octadecatrienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E,9E,12E)-octadeca-6,9,12-trienoic acid |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Prediction Hob | 1.0 |
| Esol | -4.8537032 |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6+,10-9+,13-12+ |
| Smiles | CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O |
| Target Id | NPT869 |
| Xlogp | 5.9 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C18H30O2 |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients