4-Methyl-3-(3-oxo-L-butyl)-2-penten-4-olide

Details

• Internal ID: 9cfdd2ba-0e18-47db-be44-f8b615b3bd75
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 5,5-dimethyl-4-(3-oxobutyl)furan-2-one
• SMILES (Canonical): CC(=O)CCC1=CC(=O)OC1(C)C
• SMILES (Isomeric): CC(=O)CCC1=CC(=O)OC1(C)C
• InChI: InChI=1S/C10H14O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h6H,4-5H2,1-3H3
• InChI Key: OKCFVPQLGPDTCC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 0.30

Synonyms

• 4-Methyl-3-(3-oxo-L-butyl)-2-penten-4-olide
• 14V1A0283O
• 2(5H)-Furanone, 5,5-dimethyl-4-(3-oxobutyl)-
• 150669-56-0
• Q27251652

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.83%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.30%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.17%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	81.28%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.19%	97.25%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 86168062
• LOTUS: LTS0056717
• wikiData: Q105114882