2-(oxolan-2-yl)butanedioic acid

• ChemBase ID: 119161
• Molecular Formular: C8H12O5
• Molecular Mass: 188.17788
• Monoisotopic Mass: 188.06847348
• SMILES: C(C(=O)O)(CC(=O)O)C1OCCC1
• Canonical SMILES: OC(=O)CC(C1CCCO1)C(=O)O
• InChI: InChI=1S/C8H12O5/c9-7(10)4-5(8(11)12)6-2-1-3-13-6/h5-6H,1-4H2,(H,9,10)(H,11,12)
• InChIKey: YPTJQLHSRLXMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107343
• PubChem CID: 3733514

CALCULATED PROPERTIES

• Acid pKa: 3.9715047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8445725
• LogD (pH = 7.4): -5.074076
• Log P: -0.027576806
• Molar Refractivity: 41.8486 cm^3
• Polarizability: 16.662724 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true