6-(cyclohexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 11164
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C(=O)(C1C(C(=O)O)CC=CC1)NC1CCCCC1
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)NC1CCCCC1
• InChI: InChI=1S/C14H21NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h4-5,10-12H,1-3,6-9H2,(H,15,16)(H,17,18)
• InChIKey: MPPQLTASDYNLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclohexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-(cyclohexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-Cyclohexylcarbamoylcyclohex-3-enecarboxylic acid

Database IDs

• CAS Number: 428841-22-9
• MDL Number: MFCD00760426
• PubChem SID: 160974471
• PubChem CID: 2901796

CALCULATED PROPERTIES

• Acid pKa: 4.6125345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0275748
• LogD (pH = 7.4): -0.7489043
• Log P: 1.9669833
• Molar Refractivity: 68.9355 cm^3
• Polarizability: 26.555363 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