2-(4-ethylphenyl)-2-methylpropanoic acid

• ChemBase ID: 235452
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(C(=O)O)(c1ccc(cc1)CC)(C)C
• Canonical SMILES: CCc1ccc(cc1)C(C(=O)O)(C)C
• InChI: InChI=1S/C12H16O2/c1-4-9-5-7-10(8-6-9)12(2,3)11(13)14/h5-8H,4H2,1-3H3,(H,13,14)
• InChIKey: ZTABWPDSXBXQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-ethylphenyl)-2-methylpropanoic acid
• Synonyms: 2-(4-ethylphenyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD13180614
• PubChem SID: 164291362
• PubChem CID: 58128446

CALCULATED PROPERTIES

• Acid pKa: 4.759825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.855935
• LogD (pH = 7.4): 1.0795238
• Log P: 3.6679847
• Molar Refractivity: 56.0833 cm^3
• Polarizability: 21.804787 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 3.15

Product Information

• Purity: 95%