4-[(3-methylbut-2-enamido)methyl]benzoic acid

• ChemBase ID: 284702
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C(=O)(c1ccc(CNC(=O)C=C(C)C)cc1)O
• Canonical SMILES: CC(=CC(=O)NCc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C13H15NO3/c1-9(2)7-12(15)14-8-10-3-5-11(6-4-10)13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: ZSKPQMDSJZKSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylbut-2-enamido)methyl]benzoic acid
• IUPAC Traditional name: 4-[(3-methylbut-2-enamido)methyl]benzoic acid
• Synonyms: 4-[(3-methylbut-2-enamido)methyl]benzoic acid

Database IDs

• MDL Number: MFCD11202664
• PubChem SID: 180670233
• PubChem CID: 29069769

CALCULATED PROPERTIES

• Acid pKa: 4.066228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5147291
• LogD (pH = 7.4): -1.1587381
• Log P: 1.961733
• Molar Refractivity: 65.8346 cm^3
• Polarizability: 24.670088 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%