2-(furan-2-yl)butanedioic acid

• ChemBase ID: 119166
• Molecular Formular: C8H8O5
• Molecular Mass: 184.14612
• Monoisotopic Mass: 184.03717336
• SMILES: C(c1occc1)(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1ccco1)C(=O)O
• InChI: InChI=1S/C8H8O5/c9-7(10)4-5(8(11)12)6-2-1-3-13-6/h1-3,5H,4H2,(H,9,10)(H,11,12)
• InChIKey: KVPVQYAXHHBVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)butanedioic acid
• IUPAC Traditional name: 2-(furan-2-yl)butanedioic acid
• Synonyms: 2-(furan-2-yl)succinic acid

Database IDs

• PubChem SID: 162107401
• PubChem CID: 3458923

CALCULATED PROPERTIES

• Acid pKa: 3.75297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7782859
• LogD (pH = 7.4): -4.9756823
• Log P: 0.33855394
• Molar Refractivity: 40.5974 cm^3
• Polarizability: 15.802652 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true