4-(1-Hydroxyethyl)-gamma-butanolactone

Details

• Internal ID: 91d84132-26fe-4fab-8c18-539dbaf0a023
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4-(1-hydroxyethyl)oxolan-2-one
• SMILES (Canonical): CC(C1CC(=O)OC1)O
• SMILES (Isomeric): CC(C1CC(=O)OC1)O
• InChI: InChI=1S/C6H10O3/c1-4(7)5-2-6(8)9-3-5/h4-5,7H,2-3H2,1H3
• InChI Key: SDQNMZALKPBELF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₃
• Molecular Weight: 130.14 g/mol
• Exact Mass: 130.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: -0.20

Synonyms

• 4-(1-hydroxyethyl)oxolan-2-one
• 3-(1-hydroxyethyl)butanolide
• CHEBI:87296
• SDQNMZALKPBELF-UHFFFAOYSA-N
• 4-(1-Hydroxyethyl)-.gamma.-Butyrolactone
• Q27159501

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.66%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.02%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.63%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.79%	90.71%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 12664706
• LOTUS: LTS0038934
• wikiData: Q27159501