4-methyl-5-oxooxolane-3-carboxylic acid

• ChemBase ID: 312427
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C1(C(C(=O)OC1)C)C(=O)O
• Canonical SMILES: OC(=O)C1COC(=O)C1C
• InChI: InChI=1S/C6H8O4/c1-3-4(5(7)8)2-10-6(3)9/h3-4H,2H2,1H3,(H,7,8)
• InChIKey: WXUISPWOIMGQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-oxooxolane-3-carboxylic acid
• IUPAC Traditional name: 4-methyl-5-oxooxolane-3-carboxylic acid
• Synonyms: 4-methyl-5-oxotetrahydro-3-furancarboxylic acid

Database IDs

• CAS Number: 89533-85-7
• MDL Number: MFCD01825243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5471097
• LogD (pH = 7.4): -3.1491072
• Log P: 0.07118956
• Molar Refractivity: 30.9685 cm^3
• Polarizability: 12.508056 Å^3
• Polar Surface Area: 63.6 Å^2