3-(4-acetyl-5-methylfuran-2-yl)propanoic acid

• ChemBase ID: 250646
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(c(oc(c1)CCC(=O)O)C)C(=O)C
• Canonical SMILES: OC(=O)CCc1cc(c(o1)C)C(=O)C
• InChI: InChI=1S/C10H12O4/c1-6(11)9-5-8(14-7(9)2)3-4-10(12)13/h5H,3-4H2,1-2H3,(H,12,13)
• InChIKey: NYHREHZIVDLXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetyl-5-methylfuran-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-acetyl-5-methylfuran-2-yl)propanoic acid
• Synonyms: 3-(4-acetyl-5-methyl-2-furyl)propanoic acid

Database IDs

• MDL Number: MFCD07355838
• PubChem SID: 164306556
• PubChem CID: 7131315

CALCULATED PROPERTIES

• Acid pKa: 4.1844497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61630243
• LogD (pH = 7.4): -2.326866
• Log P: 0.7171108
• Molar Refractivity: 50.064 cm^3
• Polarizability: 18.81729 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 95°C
• Hydrophobicity(logP): 1.017

Product Information

• Purity: 95%