2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 11203
• Molecular Formular: C16H29NO3
• Molecular Mass: 283.40636
• Monoisotopic Mass: 283.21474379
• SMILES: C(=O)(N(CC(C)C)CC(C)C)C1C(C(=O)O)CCCC1
• Canonical SMILES: CC(CN(C(=O)C1CCCCC1C(=O)O)CC(C)C)C
• InChI: InChI=1S/C16H29NO3/c1-11(2)9-17(10-12(3)4)15(18)13-7-5-6-8-14(13)16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20)
• InChIKey: JVPOLLYQYUEDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-Diisobutylcarbamoyl-cyclohexane-carboxylic acid

Database IDs

• CAS Number: 332394-38-4
• MDL Number: MFCD02049831
• PubChem SID: 160974510
• PubChem CID: 495031

CALCULATED PROPERTIES

• Acid pKa: 4.8650336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5168993
• LogD (pH = 7.4): 0.747512
• Log P: 3.241917
• Molar Refractivity: 79.1898 cm^3
• Polarizability: 31.195242 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false