3-cyclohexaneamido-2-methylbenzoic acid

• ChemBase ID: 31204
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C(=O)(Nc1c(c(C(=O)O)ccc1)C)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)Nc1cccc(c1C)C(=O)O
• InChI: InChI=1S/C15H19NO3/c1-10-12(15(18)19)8-5-9-13(10)16-14(17)11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: NWNNLWGNEQLXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexaneamido-2-methylbenzoic acid
• IUPAC Traditional name: 3-cyclohexaneamido-2-methylbenzoic acid
• Synonyms: 3-(Cyclohexanecarbonyl-amino)-2-methyl-benzoic acid

Database IDs

• MDL Number: MFCD07113526
• PubChem SID: 160994511
• PubChem CID: 6494114

CALCULATED PROPERTIES

• Acid pKa: 3.8212411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8137797
• LogD (pH = 7.4): 0.24296364
• Log P: 3.4954627
• Molar Refractivity: 74.4206 cm^3
• Polarizability: 27.78485 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false