2-(2,5-dioxooxolan-3-yl)acetic acid

• ChemBase ID: 76731
• Molecular Formular: C6H6O5
• Molecular Mass: 158.10884
• Monoisotopic Mass: 158.02152329
• SMILES: O1C(=O)CC(C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1CC(=O)OC1=O
• InChI: InChI=1S/C6H6O5/c7-4(8)1-3-2-5(9)11-6(3)10/h3H,1-2H2,(H,7,8)
• InChIKey: LYANEXCVXFZQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxooxolan-3-yl)acetic acid
• IUPAC Traditional name: (2,5-dioxooxolan-3-yl)acetic acid
• Synonyms: (2,5-Dioxotetrahydrofuran-3-yl)acetic acid

Database IDs

• MDL Number: MFCD00598645
• PubChem SID: 162041634
• PubChem CID: 239163

CALCULATED PROPERTIES

• Acid pKa: 3.6129744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4798381
• LogD (pH = 7.4): -3.9354656
• Log P: -0.5969978
• Molar Refractivity: 31.1725 cm^3
• Polarizability: 12.704148 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant