2-(2,5-dimethylfuran-3-yl)propanoic acid

• ChemBase ID: 268566
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: c1(c(oc(c1)C)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1cc(oc1C)C)C
• InChI: InChI=1S/C9H12O3/c1-5-4-8(7(3)12-5)6(2)9(10)11/h4,6H,1-3H3,(H,10,11)
• InChIKey: VRBWDWLCLDOQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylfuran-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2,5-dimethylfuran-3-yl)propanoic acid
• Synonyms: 2-(2,5-dimethylfuran-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD14602283
• PubChem SID: 164324476
• PubChem CID: 47003354

CALCULATED PROPERTIES

• Acid pKa: 4.4452395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6033507
• LogD (pH = 7.4): -1.1593739
• Log P: 1.6933485
• Molar Refractivity: 44.7529 cm^3
• Polarizability: 16.796993 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.847

Product Information

• Purity: 95%