4-(4-tert-butylphenyl)-4-hydroxybutanoic acid

• ChemBase ID: 268594
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: C(=O)(CCC(c1ccc(C(C)(C)C)cc1)O)O
• Canonical SMILES: OC(c1ccc(cc1)C(C)(C)C)CCC(=O)O
• InChI: InChI=1S/C14H20O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)
• InChIKey: HRDCKZDIDSYJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenyl)-4-hydroxybutanoic acid
• IUPAC Traditional name: 4-(4-tert-butylphenyl)-4-hydroxybutanoic acid
• Synonyms: 4-(4-tert-butylphenyl)-4-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD09890985
• PubChem SID: 164324504
• PubChem CID: 21526200

CALCULATED PROPERTIES

• Acid pKa: 4.1395273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4383012
• LogD (pH = 7.4): -0.25930014
• Log P: 2.8143766
• Molar Refractivity: 66.749 cm^3
• Polarizability: 26.10414 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.833

Product Information

• Purity: 95%