9,12-Hexadecadienoic acid
PubChem CID: 5282787
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| Compound Synonyms | 9,12-Hexadecadienoic acid, (9E,12E)-hexadeca-9,12-dienoic acid, 20261-45-4, 9,12-Hexadecadienoate, Hexadecadienoic Acid n-4, Fatty Acid 16:2 n-4, SCHEMBL466139, CHEBI:165489, LMFA01030109 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9E,12E)-hexadeca-9,12-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C16H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVEKLXYYCHAMDF-AOSYACOCSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.183 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.749 |
| Compound Name | 9,12-Hexadecadienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.4306676 |
| Inchi | InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,17,18)/b5-4+,8-7+ |
| Smiles | CCC/C=C/C/C=C/CCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrsine Semiserrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all