Dodeca-2,4,6-trienoic acid
PubChem CID: 54225634
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| Compound Synonyms | DODECA-2,4,6-TRIENOIC ACID, 71697-03-5, DTXSID60709885, DTXCID50660633 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Description | Dodecatrienoic acid, also known as dodecatrienoate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Dodecatrienoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Dodecatrienoic acid can be found in common buckwheat, which makes dodecatrienoic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dodeca-2,4,6-trienoic acid |
| Nih Violation | True |
| Class | Fatty Acyls |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C12H18O2 |
| Inchi Key | QFQUMHBUJBZOBZ-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | DODECA-2,4,6-trienoate, Dodecatrienoate |
| Compound Name | Dodeca-2,4,6-trienoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-11H,2-5H2,1H3,(H,13,14) |
| Smiles | CCCCCC=CC=CC=CC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Medium-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all