4-(4-tert-butylphenyl)-4-oxobut-2-enoic acid

• ChemBase ID: 89073
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: O=C(c1ccc(cc1)C(C)(C)C)/C=C/C(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)/C=C/C(=O)O
• InChI: InChI=1S/C14H16O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-9H,1-3H3,(H,16,17)
• InChIKey: APBQKTQKFFYBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: 4-(4-tert-butylphenyl)-4-oxobut-2-enoic acid
• Synonyms: (2E)-4-[4-(tert-Butyl)phenyl]-4-oxobut-2-enoic acid; (E)-3-[4-(tert-Butyl)benzoyl]acrylic acid 98%

Database IDs

• MDL Number: MFCD00171556
• PubChem SID: 162075959
• PubChem CID: 640302

CALCULATED PROPERTIES

• Acid pKa: 2.80815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.624583
• LogD (pH = 7.4): -0.23502007
• Log P: 3.258381
• Molar Refractivity: 67.09 cm^3
• Polarizability: 25.300312 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• Storage Warning: Irritant