4-Oxononanoic acid

Details

• Internal ID: d2ab7818-cadb-4160-9f8e-90ffc1a79223
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 4-oxononanoic acid
• SMILES (Canonical): CCCCCC(=O)CCC(=O)O
• SMILES (Isomeric): CCCCCC(=O)CCC(=O)O
• InChI: InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h2-7H2,1H3,(H,11,12)
• InChI Key: PRDIIROHTWNJDB-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₃
• Molecular Weight: 172.22 g/mol
• Exact Mass: 172.109944368 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.30

Synonyms

• 6064-52-4
• 4-oxo-nonanoic acid
• 4-Oxopelargonic acid
• 3-caproyl propionic acid
• 4-ketononanoic acid
• 2P2N5565DE
• MFCD00138072
• Nonanoic acid, 4-oxo-
• UNII-2P2N5565DE
• SCHEMBL449947
• DTXSID50209445
• CHEBI:179514
• PRDIIROHTWNJDB-UHFFFAOYSA-N
• LMFA01060023
• AKOS010909535
• F75915
• Q27255310

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
CHEMBL2581	P07339	Cathepsin D	94.99%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.03%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.73%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.34%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	88.07%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.78%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	85.71%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	83.59%	97.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.43%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.67%	96.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 22433
• LOTUS: LTS0063163
• wikiData: Q27255310