methyl 5-oxooxolane-2-carboxylate

• ChemBase ID: 796721
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: O1C(CCC1=O)C(=O)OC
• Canonical SMILES: COC(=O)C1CCC(=O)O1
• InChI: InChI=1S/C6H8O4/c1-9-6(8)4-2-3-5(7)10-4/h4H,2-3H2,1H3
• InChIKey: AFHPZLNLFDYSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxooxolane-2-carboxylate
• IUPAC Traditional name: methyl 5-oxooxolane-2-carboxylate
• Synonyms: Methyl 5-oxotetrahydrofuran-2-carboxylate

Database IDs

• CAS Number: 3885-29-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.014615042
• LogD (pH = 7.4): -0.014615042
• Log P: -0.014615042
• Molar Refractivity: 30.9071 cm^3
• Polarizability: 12.73627 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%