2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 311909
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c12c(c(co1)CC(=O)O)c(cc(c2C)C)C
• Canonical SMILES: OC(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C13H14O3/c1-7-4-8(2)12-10(5-11(14)15)6-16-13(12)9(7)3/h4,6H,5H2,1-3H3,(H,14,15)
• InChIKey: CUFRNCSINASUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (4,6,7-trimethyl-1-benzofuran-3-yl)acetic acid
• Synonyms: (4,6,7-trimethyl-1-benzofuran-3-yl)acetic acid

Database IDs

• CAS Number: 902139-76-8
• MDL Number: MFCD08667334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.660245
• LogD (pH = 7.4): 0.9021579
• Log P: 3.3103817
• Molar Refractivity: 61.3303 cm^3
• Polarizability: 24.181934 Å^3
• Polar Surface Area: 50.44 Å^2