3-acetyloxolan-2-one

C6H8O3 — CID 10601

IUPAC3-acetyloxolan-2-one
SMILESCC(=O)C1CCOC1=O
InChIInChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
InChIKeyOMQHDIHZSDEIFH-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.14
Rot. Bonds1

About 3-acetyloxolan-2-one

3-acetyloxolan-2-one (PubChem CID 10601) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-acetyloxolan-2-one.

Molecular Properties

Compound Name3-acetyloxolan-2-one
PubChem CID10601
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-acetyloxolan-2-one
SMILESCC(=O)C1CCOC1=O
InChIInChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
InChIKeyOMQHDIHZSDEIFH-UHFFFAOYSA-N
XLogP0.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-acetyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butanoic acid, 2-ethyl-3-oxo-, ethyl ester
CID 79065
4-Ethyloxolan-2-one
CID 27893
3-Acetyldihydro-3-methyl-2(3H)-furanone
CID 79144
2(3H)-Furanone, 4-acetyldihydro-
CID 97756
Ethyl 2-acetylacetoacetate
CID 79063
3-Ethyloxolan-2-one
CID 257369
3-Acetyl-5-methyloxolan-2-one
CID 97846
(4S,5S)-4,5-dimethyldihydro-2(3H)-furanone
CID 11274985
2-Oxo-3-ethyl-4-butanolide
CID 21885350
(3S,4S)-4-acetyl-3-methyloxolan-2-one
CID 118708002
Dihydro-4,5-dimethyl-2(3H)-furanone
CID 248934
3-Acetyl-3-fluorooxolan-2-one
CID 11126404

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxolan-2-one?
The IUPAC name of 3-acetyloxolan-2-one (CID 10601) is 3-acetyloxolan-2-one.
What is the SMILES notation for 3-acetyloxolan-2-one?
The canonical SMILES for 3-acetyloxolan-2-one is CC(=O)C1CCOC1=O.
What is the InChIKey of 3-acetyloxolan-2-one?
The InChIKey is OMQHDIHZSDEIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3.
What are the key properties of 3-acetyloxolan-2-one?
3-acetyloxolan-2-one has a molecular weight of 128.13 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxolan-2-one is sourced from PubChem (CID 10601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).