1-acetamido-4-methylcyclohexane-1-carboxylic acid

• ChemBase ID: 263961
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1(C(=O)O)(NC(=O)C)CCC(CC1)C
• Canonical SMILES: CC1CCC(CC1)(NC(=O)C)C(=O)O
• InChI: InChI=1S/C10H17NO3/c1-7-3-5-10(6-4-7,9(13)14)11-8(2)12/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: JPJANBPGVXZDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetamido-4-methylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-acetamido-4-methylcyclohexane-1-carboxylic acid
• Synonyms: 1-acetamido-4-methylcyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11212103
• PubChem SID: 164319871
• PubChem CID: 43163090

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.1045578
• Log P: 0.98580784
• Molar Refractivity: 51.0498 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.113569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41500002

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.543

Product Information

• Purity: 95%