1-methyl-2-nonyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 306364
• Molecular Formular: C19H27NO
• Molecular Mass: 285.42378
• Monoisotopic Mass: 285.20926449
• SMILES: c1ccc2c(c1)c(=O)cc(n2C)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCc1cc(=O)c2c(n1C)cccc2
• InChI: InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)2/h10-11,13-15H,3-9,12H2,1-2H3
• InChIKey: XIGBBPQAXHSVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-nonyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-methyl-2-nonylquinolin-4-one
• Synonyms: 1-Methyl-2-nonylquinolin-4(1H)-one

Database IDs

• CAS Number: 68353-24-2

CALCULATED PROPERTIES

• Acid pKa: 16.924086
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.621352
• LogD (pH = 7.4): 5.6224246
• Log P: 5.622438
• Molar Refractivity: 91.8036 cm^3
• Polarizability: 34.52221 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder