2-[6-methyl-5-(propan-2-yl)-1-benzofuran-3-yl]acetic acid

• ChemBase ID: 232069
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c1(c2c(oc1)cc(c(c2)C(C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1cc(C(C)C)c(c2)C
• InChI: InChI=1S/C14H16O3/c1-8(2)11-6-12-10(5-14(15)16)7-17-13(12)4-9(11)3/h4,6-8H,5H2,1-3H3,(H,15,16)
• InChIKey: OSRZHJPDAPUGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-methyl-5-(propan-2-yl)-1-benzofuran-3-yl]acetic acid
• IUPAC Traditional name: (5-isopropyl-6-methyl-1-benzofuran-3-yl)acetic acid
• Synonyms: (5-Isopropyl-6-methyl-benzofuran-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD04621700
• PubChem SID: 164287979
• PubChem CID: 2394036

CALCULATED PROPERTIES

• Acid pKa: 4.979933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.894312
• LogD (pH = 7.4): 1.1393439
• Log P: 3.528548
• Molar Refractivity: 65.4387 cm^3
• Polarizability: 26.100775 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.85

Product Information

• Purity: 95%