1-[4-(2-methylpropoxy)phenyl]cyclobutane-1-carboxylic acid

• ChemBase ID: 272828
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: C1(C(=O)O)(c2ccc(OCC(C)C)cc2)CCC1
• Canonical SMILES: CC(COc1ccc(cc1)C1(CCC1)C(=O)O)C
• InChI: InChI=1S/C15H20O3/c1-11(2)10-18-13-6-4-12(5-7-13)15(14(16)17)8-3-9-15/h4-7,11H,3,8-10H2,1-2H3,(H,16,17)
• InChIKey: DCJXHNFATQSUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylpropoxy)phenyl]cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-[4-(2-methylpropoxy)phenyl]cyclobutane-1-carboxylic acid
• Synonyms: 1-[4-(2-methylpropoxy)phenyl]cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11541476
• PubChem SID: 164328738
• PubChem CID: 28937803

CALCULATED PROPERTIES

• Acid pKa: 3.961602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.231089
• LogD (pH = 7.4): 0.5967911
• Log P: 3.7774694
• Molar Refractivity: 69.4473 cm^3
• Polarizability: 27.35451 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 3.693

Product Information

• Purity: 95%