Docosa-13,16-dienoic acid
PubChem CID: 193435
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| Compound Synonyms | docosa-13,16-dienoic acid, 13(Z),16(Z)-Docosadienoic Acid, HVGRZDASOHMCSK-UHFFFAOYSA-N, SAA73598, PD043824, CH3(CH2)4CH=CHCH2CH=CH(CH2)11COOH, CH3(CH2)4-CH=CHCH2CH=CH(CH2)11COOH |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | docosa-13,16-dienoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 8.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C22H40O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVGRZDASOHMCSK-UHFFFAOYSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -6.159 |
| Rotatable Bond Count | 18.0 |
| Logd | 3.959 |
| Synonyms | Docosadienoic acid (22:2n6), 13,16-Docosadienoic acid, 13,16-cis,cis-Docosadienoic acid, 13-cis,16-cis-Docosadienoic acid, 13-cis,16-cis-Docosadienoate, Docosa-13,16-dienoate |
| Compound Name | Docosa-13,16-dienoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 336.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -6.484271999999999 |
| Inchi | InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24) |
| Smiles | CCCCCC=CCC=CCCCCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Very long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients