3-decyl-4-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 182851
• Molecular Formular: C19H27NO2
• Molecular Mass: 301.42318
• Monoisotopic Mass: 301.20417911
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCc1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-9-13-16-18(21)15-12-10-11-14-17(15)20-19(16)22/h10-12,14H,2-9,13H2,1H3,(H2,20,21,22)
• InChIKey: DKXUWTUCWZPLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-decyl-4-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-decyl-4-hydroxy-1H-quinolin-2-one

Database IDs

• PubChem SID: 164238761
• PubChem CID: 54678676

CALCULATED PROPERTIES

• Acid pKa: 7.5133433
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.2360783
• LogD (pH = 7.4): 4.992713
• Log P: 5.240264
• Molar Refractivity: 92.9376 cm^3
• Polarizability: 35.187996 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds