1-(3,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 802702
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C1(CCC1)(C(=O)O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C1(CCC1)C(=O)O
• InChI: InChI=1S/C13H16O4/c1-16-10-6-9(7-11(8-10)17-2)13(12(14)15)4-3-5-13/h6-8H,3-5H2,1-2H3,(H,14,15)
• InChIKey: ZVPKIKLWTMTSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3,5-DIMETHOXYPHENYL)CYCLOBUTANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8946526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7646451
• LogD (pH = 7.4): -0.8408508
• Log P: 2.375495
• Molar Refractivity: 62.1663 cm^3
• Polarizability: 24.373724 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%