5-[(5-carboxyfuran-2-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 181945
• Molecular Formular: C11H8O6
• Molecular Mass: 236.17762
• Monoisotopic Mass: 236.03208798
• SMILES: c1(oc(cc1)Cc1oc(C(=O)O)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H8O6/c12-10(13)8-3-1-6(16-8)5-7-2-4-9(17-7)11(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
• InChIKey: UBLUFCRWIXJFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-carboxyfuran-2-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(5-carboxyfuran-2-yl)methyl]furan-2-carboxylic acid

Database IDs

• PubChem SID: 164237855
• PubChem CID: 927848

CALCULATED PROPERTIES

• Acid pKa: 2.8411672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7065659
• LogD (pH = 7.4): -5.9540052
• Log P: 0.9560923
• Molar Refractivity: 55.1088 cm^3
• Polarizability: 20.337866 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds