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

• ChemBase ID: 311918
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: C1(C(C(=O)O)CC=CC1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)C1CC=CCC1C(=O)O
• InChI: InChI=1S/C12H19NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h4-5,9-10H,2-3,6-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: XLQXGWOPKIGCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-[(butylamino)carbonyl]-3-cyclohexene-1-carboxylic acid

Database IDs

• CAS Number: 544451-69-6
• MDL Number: MFCD03379120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5811405
• LogD (pH = 7.4): -1.1963077
• Log P: 1.4916118
• Molar Refractivity: 61.7949 cm^3
• Polarizability: 23.605122 Å^3
• Polar Surface Area: 66.4 Å^2