Decanoic acid, 9-(acetyloxy)-

Details

• Internal ID: 23fd04a8-84ef-43f6-a8c5-4647d82a9fff
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 9-acetyloxydecanoic acid
• SMILES (Canonical): CC(CCCCCCCC(=O)O)OC(=O)C
• SMILES (Isomeric): CC(CCCCCCCC(=O)O)OC(=O)C
• InChI: InChI=1S/C12H22O4/c1-10(16-11(2)13)8-6-4-3-5-7-9-12(14)15/h10H,3-9H2,1-2H3,(H,14,15)
• InChI Key: ZGBRBBXWSHUHMK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₄
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.70

Synonyms

• 118448-87-6
• 9-acetoxydecanoic acid
• SCHEMBL18994011
• DTXSID80466923

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
CHEMBL4040	P28482	MAP kinase ERK2	98.38%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.05%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	92.00%	92.26%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.25%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.24%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.47%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.24%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.84%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.29%	91.19%

Plants that contains it

• Plazia daphnoides

Cross-Links

• PubChem: 11470259
• LOTUS: LTS0085528
• wikiData: Q82293592