3-methyl-5-(3-oxobutyl)-1-benzofuran-2-carboxylic acid

• ChemBase ID: 231325
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1(c(c2c(o1)ccc(c2)CCC(=O)C)C)C(=O)O
• Canonical SMILES: CC(=O)CCc1ccc2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C14H14O4/c1-8(15)3-4-10-5-6-12-11(7-10)9(2)13(18-12)14(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
• InChIKey: PYHSYRSHFJFFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(3-oxobutyl)-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-(3-oxobutyl)-1-benzofuran-2-carboxylic acid
• Synonyms: 3-Methyl-5-(3-oxo-butyl)-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD03965817
• PubChem SID: 164287235
• PubChem CID: 2388824

CALCULATED PROPERTIES

• Acid pKa: 2.9389374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11742457
• LogD (pH = 7.4): -0.8460894
• Log P: 2.635317
• Molar Refractivity: 66.5337 cm^3
• Polarizability: 26.242542 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.391

Product Information

• Purity: 95%