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

• ChemBase ID: 266679
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C1(C(=O)O)(c2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)C1(CCC1)C(=O)O)C
• InChI: InChI=1S/C14H18O2/c1-10(2)11-4-6-12(7-5-11)14(13(15)16)8-3-9-14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)
• InChIKey: JAHNYTPOYIGJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442883
• PubChem SID: 164322589
• PubChem CID: 16769673

CALCULATED PROPERTIES

• Molar Refractivity: 63.4307 cm^3
• Polarizability: 24.758884 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.6753287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.051433
• LogD (pH = 7.4): 1.2735964
• Log P: 3.9358466

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.744

Product Information

• Purity: 95%