6-[(butan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 57350
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: C1(C(CC=CC1)C(=O)NC(CC)C)C(=O)O
• Canonical SMILES: CC(NC(=O)C1CC=CCC1C(=O)O)CC
• InChI: InChI=1S/C12H19NO3/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12(15)16/h4-5,8-10H,3,6-7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: FYTSGHDTYDVNGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(butan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-[(sec-butyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-[(sec-butylamino)carbonyl]-3-cyclohexene-1-carboxylic acid; 6-[(sec-Butylamino)carbonyl]cyclohex-3-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD06066205
• PubChem SID: 162062113
• PubChem CID: 43396417

CALCULATED PROPERTIES

• Acid pKa: 4.645438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5531468
• LogD (pH = 7.4): -1.2243013
• Log P: 1.4636182
• Molar Refractivity: 61.6127 cm^3
• Polarizability: 23.605122 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false