ethyl 2,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 182584
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1(cc2c(nc1C)CC(CC2=O)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2C(=O)CC(Cc2nc1C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-5-19-14(18)10-6-11-12(16-9(10)2)7-15(3,4)8-13(11)17/h6H,5,7-8H2,1-4H3
• InChIKey: JJJFRADIQYVKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate

Database IDs

• PubChem SID: 164238494
• PubChem CID: 15851394

CALCULATED PROPERTIES

• Acid pKa: 16.979706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0157068
• LogD (pH = 7.4): 2.0160847
• Log P: 2.0160894
• Molar Refractivity: 72.1351 cm^3
• Polarizability: 27.839193 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds