5-acetyloxolan-2-one

• ChemBase ID: 80080
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: O1C(=O)CCC1C(=O)C
• Canonical SMILES: O=C1CCC(O1)C(=O)C
• InChI: InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3
• InChIKey: AHLDCEZSQNGEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyloxolan-2-one
• IUPAC Traditional name: 5-acetyloxolan-2-one
• Synonyms: 5-acetyltetrahydrofuran-2-one

Database IDs

• CAS Number: 29393-32-6
• MDL Number: MFCD00276569
• PubChem SID: 162067200
• PubChem CID: 62856

CALCULATED PROPERTIES

• Acid pKa: 17.004713
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.16911642
• LogD (pH = 7.4): 0.16911642
• Log P: 0.16911642
• Molar Refractivity: 29.6891 cm^3
• Polarizability: 11.971691 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true