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

• ChemBase ID: 12511
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C1(CC=CCC1C(=O)NCC=C)C(=O)O
• Canonical SMILES: OC(=O)C1CC=CCC1C(=O)NCC=C
• InChI: InChI=1S/C11H15NO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h2-4,8-9H,1,5-7H2,(H,12,13)(H,14,15)
• InChIKey: WOVNLQWKGISOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(prop-2-en-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-[(prop-2-en-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-Allylcarbamoyl-cyclohex-3-enecarboxylic acid

Database IDs

• MDL Number: MFCD00755068
• PubChem SID: 160975818
• PubChem CID: 350821

CALCULATED PROPERTIES

• Acid pKa: 4.53305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.111307174
• LogD (pH = 7.4): -1.8831072
• Log P: 0.8989626
• Molar Refractivity: 57.084 cm^3
• Polarizability: 21.52509 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