2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoic acid

• ChemBase ID: 271750
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: C(C(=O)O)(c1ccc(OCC(C)C)cc1)(C)C
• Canonical SMILES: CC(COc1ccc(cc1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C14H20O3/c1-10(2)9-17-12-7-5-11(6-8-12)14(3,4)13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16)
• InChIKey: FDTFWXQBGIXJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoic acid
• Synonyms: 2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD12896700
• PubChem SID: 164327660
• PubChem CID: 50986570

CALCULATED PROPERTIES

• Acid pKa: 4.0204825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3067997
• LogD (pH = 7.4): 0.64942265
• Log P: 3.7966266
• Molar Refractivity: 66.6485 cm^3
• Polarizability: 26.24093 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 3.498

Product Information

• Purity: 95%