Dodeca-2,4,6-trienoic acid

Details

• Internal ID: bca50c7a-258d-4f55-9c26-6df187100b69
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: dodeca-2,4,6-trienoic acid
• SMILES (Canonical): CCCCCC=CC=CC=CC(=O)O
• SMILES (Isomeric): CCCCCC=CC=CC=CC(=O)O
• 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)
• InChI Key: QFQUMHBUJBZOBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.00

Synonyms

• 71697-03-5
• DTXSID60709885

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.38%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	90.12%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	89.78%	90.17%
CHEMBL2581	P07339	Cathepsin D	88.25%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.17%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.97%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.92%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.67%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.01%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.53%	97.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.73%	93.56%

Plants that contains it

• Trifolium pratense

Cross-Links

• PubChem: 54225634
• LOTUS: LTS0032459
• wikiData: Q82645026