3-Methyl-5-(2-oxopropyl)dihydrofuran-2(3h)-one

Details

• Internal ID: acd307fc-2c45-4e65-8e57-08dfd06f2d63
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-methyl-5-(2-oxopropyl)oxolan-2-one
• SMILES (Canonical): CC1CC(OC1=O)CC(=O)C
• SMILES (Isomeric): CC1CC(OC1=O)CC(=O)C
• InChI: InChI=1S/C8H12O3/c1-5-3-7(4-6(2)9)11-8(5)10/h5,7H,3-4H2,1-2H3
• InChI Key: XDZZBQYRCAUXGG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₃
• Molecular Weight: 156.18 g/mol
• Exact Mass: 156.078644241 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 0.50

Synonyms

• 3-methyl-5-(2-oxopropyl)dihydrofuran-2(3h)-one
• NSC135355
• DTXSID70300201
• AKOS024328976
• NSC-135355
• 3-METHYL-5-(2-OXOPROPYL)DIHYDRO-2(3H)-FURANONE

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.29%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.90%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.62%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.62%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.47%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.67%	97.09%

Plants that contains it

• Anthemis pseudocotula

Cross-Links

• PubChem: 282175
• LOTUS: LTS0083946
• wikiData: Q82043074