3-(1-Methylethyl)-6-oxo-2-heptenoic acid

Details

• Internal ID: 2ce6bbb8-64f0-44a7-bc42-d8f3a45172b7
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 6-oxo-3-propan-2-ylhept-2-enoic acid
• SMILES (Canonical): CC(C)C(=CC(=O)O)CCC(=O)C
• SMILES (Isomeric): CC(C)C(=CC(=O)O)CCC(=O)C
• InChI: InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h6-7H,4-5H2,1-3H3,(H,12,13)
• InChI Key: USIRNZCLLFKXAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.50

Synonyms

• 3-(1-Methylethyl)-6-oxo-2-heptenoic acid
• 499-84-3

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	90.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.18%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.59%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.37%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.23%	96.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 85821348
• LOTUS: LTS0267478
• wikiData: Q105278219