4-Methyl-5-(5-oxooct-2-enyl)oxolan-2-one

Details

• Internal ID: 51c497dd-2e3e-4dcc-aef8-1f77cddfeea5
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4-methyl-5-(5-oxooct-2-enyl)oxolan-2-one
• SMILES (Canonical): CCCC(=O)CC=CCC1C(CC(=O)O1)C
• SMILES (Isomeric): CCCC(=O)CC=CCC1C(CC(=O)O1)C
• InChI: InChI=1S/C13H20O3/c1-3-6-11(14)7-4-5-8-12-10(2)9-13(15)16-12/h4-5,10,12H,3,6-9H2,1-2H3
• InChI Key: GVXCZAWBYHCYJS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.10

Synonyms

There are no found synonyms.

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	94.08%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.85%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.83%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.84%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.65%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.35%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.82%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.27%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.94%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.82%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065644
• LOTUS: LTS0126337
• wikiData: Q104167531