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

• ChemBase ID: 181460
• Molecular Formular: C21H31NO2
• Molecular Mass: 329.47634
• Monoisotopic Mass: 329.23547924
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCc1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C21H31NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(23)17-14-12-13-16-19(17)22-21(18)24/h12-14,16H,2-11,15H2,1H3,(H2,22,23,24)
• InChIKey: GMEZLMHSXCGUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237370
• PubChem CID: 54678678

CALCULATED PROPERTIES

• Acid pKa: 7.5133433
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.1252155
• LogD (pH = 7.4): 5.8818502
• Log P: 6.129401
• Molar Refractivity: 102.1396 cm^3
• Polarizability: 38.87772 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds