3-oxo-N-(2-oxocyclohexyl)dodecanamide

• ChemBase ID: 154302
• Molecular Formular: C18H31NO3
• Molecular Mass: 309.44364
• Monoisotopic Mass: 309.23039386
• SMILES: CCCCCCCCCC(=O)CC(=O)NC1CCCCC1=O
• Canonical SMILES: CCCCCCCCCC(=O)CC(=O)NC1CCCCC1=O
• InChI: InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-11-15(20)14-18(22)19-16-12-9-10-13-17(16)21/h16H,2-14H2,1H3,(H,19,22)
• InChIKey: JDVHCWYKJODEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(2-oxocyclohexyl)dodecanamide
• IUPAC Traditional name: 3-oxo-N-(2-oxocyclohexyl)dodecanamide
• Synonyms: 3-Oxo-dodecan-(2-amino-cyclohexanone); 3-Oxo-N-(2-oxocyclohexyl)dodecanamide

Database IDs

• CAS Number: 596104-55-1
• MDL Number: MFCD16875411
• Beilstein Number: 10025937
• PubChem SID: 162248441
• PubChem CID: 10470602

CALCULATED PROPERTIES

• Acid pKa: 10.30105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3634567
• LogD (pH = 7.4): 4.362919
• Log P: 4.3634634
• Molar Refractivity: 87.57 cm^3
• Polarizability: 34.50785 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0%; ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C18H31NO3

DETAILS

Sigma Aldrich - 68749

Biochem/physiol Actions
Inhibits the lasI and rhlI reporters, pyocyanin, elastase and biofilm1.