2-(oxolan-3-yl)propanedioic acid

• ChemBase ID: 278123
• Molecular Formular: C7H10O5
• Molecular Mass: 174.1513
• Monoisotopic Mass: 174.05282342
• SMILES: C(C(=O)O)(C(=O)O)C1COCC1
• Canonical SMILES: OC(=O)C(C1COCC1)C(=O)O
• InChI: InChI=1S/C7H10O5/c8-6(9)5(7(10)11)4-1-2-12-3-4/h4-5H,1-3H2,(H,8,9)(H,10,11)
• InChIKey: HQUBKNURKXIOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-3-yl)propanedioic acid
• IUPAC Traditional name: 2-(oxolan-3-yl)propanedioic acid
• Synonyms: 2-(oxolan-3-yl)propanedioic acid

Database IDs

• MDL Number: MFCD18800838
• PubChem SID: 164334033
• PubChem CID: 19107644

CALCULATED PROPERTIES

• Acid pKa: 2.486834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.212101
• LogD (pH = 7.4): -4.918577
• Log P: -0.24567449
• Molar Refractivity: 37.5832 cm^3
• Polarizability: 14.861136 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.11

Product Information

• Purity: 95%