5-(4-tert-butylphenyl)pentanoic acid

• ChemBase ID: 268693
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: C(c1ccc(cc1)CCCCC(=O)O)(C)(C)C
• Canonical SMILES: OC(=O)CCCCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H22O2/c1-15(2,3)13-10-8-12(9-11-13)6-4-5-7-14(16)17/h8-11H,4-7H2,1-3H3,(H,16,17)
• InChIKey: ADOMZIHVRVNNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)pentanoic acid
• IUPAC Traditional name: 5-(4-tert-butylphenyl)pentanoic acid
• Synonyms: 5-(4-tert-butylphenyl)pentanoic acid

Database IDs

• MDL Number: MFCD09890950
• PubChem SID: 164324603
• PubChem CID: 20029155

CALCULATED PROPERTIES

• Acid pKa: 4.7237506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6470537
• LogD (pH = 7.4): 1.8695778
• Log P: 4.4897566
• Molar Refractivity: 69.8345 cm^3
• Polarizability: 27.259405 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 4.637

Product Information

• Purity: 95%