4-(4-tert-butylphenoxymethyl)benzoic acid

• ChemBase ID: 228279
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: C(=O)(c1ccc(COc2ccc(C(C)(C)C)cc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H20O3/c1-18(2,3)15-8-10-16(11-9-15)21-12-13-4-6-14(7-5-13)17(19)20/h4-11H,12H2,1-3H3,(H,19,20)
• InChIKey: JVJSNLQHNQFVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenoxymethyl)benzoic acid
• IUPAC Traditional name: 4-(4-tert-butylphenoxymethyl)benzoic acid
• Synonyms: 4-(4-tert-Butyl-phenoxymethyl)-benzoic acid

Database IDs

• MDL Number: MFCD02090849
• PubChem SID: 164284189
• PubChem CID: 585049

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2936006
• LogD (pH = 7.4): 1.6208668
• Log P: 4.7426867
• Molar Refractivity: 83.0559 cm^3
• Polarizability: 32.045105 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.398

Product Information

• Purity: 95%