5-oxooxolane-2-carboxylic acid

• ChemBase ID: 277439
• Molecular Formular: C5H6O4
• Molecular Mass: 130.09874
• Monoisotopic Mass: 130.02660867
• SMILES: O1C(=O)CCC1C(=O)O
• Canonical SMILES: O=C1CCC(O1)C(=O)O
• InChI: InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)
• InChIKey: QVADRSWDTZDDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxooxolane-2-carboxylic acid
• IUPAC Traditional name: 5-oxooxolane-2-carboxylic acid
• Synonyms: 5-oxooxolane-2-carboxylic acid

Database IDs

• MDL Number: MFCD00066678
• PubChem SID: 164333349
• PubChem CID: 251524

CALCULATED PROPERTIES

• Acid pKa: 3.3285491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.316238
• LogD (pH = 7.4): -3.580405
• Log P: -0.1605091
• Molar Refractivity: 26.138 cm^3
• Polarizability: 10.711061 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): -1.04

Product Information

• Purity: 95%