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

• ChemBase ID: 806655
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C1(CCC1)(C(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1(CCC1)C(=O)O
• InChI: InChI=1S/C13H16O4/c1-16-10-5-4-9(8-11(10)17-2)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
• InChIKey: DRZBWKSCHXEQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3,4-DIMETHOXYPHENYL)CYCLOBUTANECARBOXYLIC ACID

Database IDs

• CAS Number: 147406-22-2

CALCULATED PROPERTIES

• Acid pKa: 3.9107752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78018373
• LogD (pH = 7.4): -0.83249617
• Log P: 2.375495
• Molar Refractivity: 62.1663 cm^3
• Polarizability: 24.375162 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%