4-{[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]methyl}benzoic acid

• ChemBase ID: 14308
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: C1(CC(=CC(=O)C1)NCc1ccc(cc1)C(=O)O)(C)C
• Canonical SMILES: O=C1C=C(NCc2ccc(cc2)C(=O)O)CC(C1)(C)C
• InChI: InChI=1S/C16H19NO3/c1-16(2)8-13(7-14(18)9-16)17-10-11-3-5-12(6-4-11)15(19)20/h3-7,17H,8-10H2,1-2H3,(H,19,20)
• InChIKey: HLPHVUQJWWDIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]methyl}benzoic acid
• Synonyms: 4-{[(5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD01417200
• PubChem SID: 160977615
• PubChem CID: 845897

CALCULATED PROPERTIES

• Acid pKa: 3.7180617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.92112374
• LogD (pH = 7.4): -0.6937578
• Log P: 1.4850571
• Molar Refractivity: 78.7116 cm^3
• Polarizability: 29.46165 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false