2-Isopropyl-5-oxohexanoic acid

Details

• Internal ID: cc5d087f-4203-40e9-8ac1-39d0be7d06d6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 5-oxo-2-propan-2-ylhexanoic acid
• SMILES (Canonical): CC(C)C(CCC(=O)C)C(=O)O
• SMILES (Isomeric): CC(C)C(CCC(=O)C)C(=O)O
• InChI: InChI=1S/C9H16O3/c1-6(2)8(9(11)12)5-4-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)
• InChI Key: GBNBHMJSMSODSZ-UHFFFAOYSA-N
• Popularity: 2 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: 1.10

Synonyms

• 2543-54-6
• 5-oxo-2-(propan-2-yl)hexanoic acid
• 2-ISOPROPYL-5-OXOHEXANOICACID
• SCHEMBL9651431
• 2-Isopropyl-5-oxo-hexanoic acid
• DTXSID50397053
• AKOS005746913
• F2147-8547

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	99.78%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.70%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	85.15%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.61%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.64%	100.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 3832573
• LOTUS: LTS0241513
• wikiData: Q82198079