6-(4-methoxyphenyl)hexanoic acid

• ChemBase ID: 269342
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(=O)(O)CCCCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCCCC(=O)O
• InChI: InChI=1S/C13H18O3/c1-16-12-9-7-11(8-10-12)5-3-2-4-6-13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
• InChIKey: GYLAUURZVLOHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)hexanoic acid
• IUPAC Traditional name: 6-(4-methoxyphenyl)hexanoic acid
• Synonyms: 6-(4-methoxyphenyl)hexanoic acid

Database IDs

• MDL Number: MFCD12172613
• PubChem SID: 164325252
• PubChem CID: 12392952

CALCULATED PROPERTIES

• Acid pKa: 4.6479025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3232887
• LogD (pH = 7.4): 0.5457905
• Log P: 3.2315974
• Molar Refractivity: 62.2328 cm^3
• Polarizability: 24.32747 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 3.259

Product Information

• Purity: 95%