1-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 275508
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: C1(c2cc(c(cc2)OC)OC)(C(=O)O)CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCCC1)C(=O)O
• InChI: InChI=1S/C15H20O4/c1-18-12-7-6-11(10-13(12)19-2)15(14(16)17)8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17)
• InChIKey: ILEPVTLKPJQCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08442779
• PubChem SID: 164331418
• PubChem CID: 16769576

CALCULATED PROPERTIES

• Acid pKa: 4.0696297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8218753
• LogD (pH = 7.4): 0.14685102
• Log P: 3.2646322
• Molar Refractivity: 71.3683 cm^3
• Polarizability: 28.045769 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.093

Product Information

• Purity: 95%