3-(4-methoxyphenyl)-4-methylpentanoic acid

• ChemBase ID: 194563
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(CC(=O)O)(c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CC(=O)O
• InChI: InChI=1S/C13H18O3/c1-9(2)12(8-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15)
• InChIKey: IJYNCBAHVKZWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-methylpentanoic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164250473
• PubChem CID: 3830544

CALCULATED PROPERTIES

• Acid pKa: 4.5435314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9156537
• LogD (pH = 7.4): 0.14304483
• Log P: 2.9164984
• Molar Refractivity: 62.128 cm^3
• Polarizability: 24.402334 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds