5-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]-2-hydroxybenzoic acid

• ChemBase ID: 16637
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: c1(NC2=CC(=O)CC(C2)(C)C)cc(c(cc1)O)C(=O)O
• Canonical SMILES: O=C1C=C(Nc2ccc(c(c2)C(=O)O)O)CC(C1)(C)C
• InChI: InChI=1S/C15H17NO4/c1-15(2)7-10(5-11(17)8-15)16-9-3-4-13(18)12(6-9)14(19)20/h3-6,16,18H,7-8H2,1-2H3,(H,19,20)
• InChIKey: TURHQPZCTBDNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]-2-hydroxybenzoic acid
• Synonyms: 5-(5,5-Dimethyl-3-oxo-cyclohex-1-enylamino)-2-hydroxy-benzoic acid

Database IDs

• MDL Number: MFCD01032678
• PubChem SID: 160979944
• PubChem CID: 802540

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.7073888
• Log P: 2.684649
• Molar Refractivity: 77.6383 cm^3
• Polarizability: 28.25752 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.445306
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.63680637

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false