2,4-Dodecadienoic acid

Details

• Internal ID: 9026d791-c728-4354-9d16-2c5580f07b64
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: dodeca-2,4-dienoic acid
• SMILES (Canonical): CCCCCCCC=CC=CC(=O)O
• SMILES (Isomeric): CCCCCCCC=CC=CC(=O)O
• InChI: InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-11H,2-7H2,1H3,(H,13,14)
• InChI Key: HQSBWLQFLLMPKC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.40

Synonyms

• HQSBWLQFLLMPKC-UHFFFAOYSA-N

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	95.24%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	94.92%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.00%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	91.43%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.63%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.53%	97.29%
CHEMBL2581	P07339	Cathepsin D	88.30%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.97%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.93%	92.86%
CHEMBL1781	P11387	DNA topoisomerase I	83.54%	97.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.28%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.73%	93.56%

Plants that contains it

• Anacyclus pyrethrum
• Taraxacum officinale

Cross-Links

• PubChem: 25480
• LOTUS: LTS0164663
• wikiData: Q105032408