2-(5-oxooxolan-3-yl)acetic acid

• ChemBase ID: 239147
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C1(=O)OCC(C1)CC(=O)O
• Canonical SMILES: OC(=O)CC1COC(=O)C1
• InChI: InChI=1S/C6H8O4/c7-5(8)1-4-2-6(9)10-3-4/h4H,1-3H2,(H,7,8)
• InChIKey: OLUFKMOMLQRPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxooxolan-3-yl)acetic acid
• IUPAC Traditional name: (5-oxooxolan-3-yl)acetic acid
• Synonyms: 2-(5-oxooxolan-3-yl)acetic acid

Database IDs

• MDL Number: MFCD19228411
• PubChem SID: 164295057
• PubChem CID: 21927831

CALCULATED PROPERTIES

• Acid pKa: 3.9738202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8957812
• LogD (pH = 7.4): -3.535042
• Log P: -0.36114895
• Molar Refractivity: 31.0461 cm^3
• Polarizability: 12.508056 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -1.701

Product Information

• Purity: 95%