ethyl (5E)-5-(hydroxyimino)-2,4,7,7-tetramethyl-5,6,7,8-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 184691
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: c1(c(c2c(nc1C)CC(C/C/2=N\O)(C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)nc2c(c1C)/C(=N/O)/CC(C2)(C)C
• InChI: InChI=1S/C16H22N2O3/c1-6-21-15(19)13-9(2)14-11(17-10(13)3)7-16(4,5)8-12(14)18-20/h20H,6-8H2,1-5H3/b18-12+
• InChIKey: QZADYVKCOXLBRV-LDADJPATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (5E)-5-(hydroxyimino)-2,4,7,7-tetramethyl-5,6,7,8-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl (5E)-5-(hydroxyimino)-2,4,7,7-tetramethyl-6,8-dihydroquinoline-3-carboxylate

Database IDs

• PubChem SID: 164240601
• PubChem CID: 5344000

CALCULATED PROPERTIES

• Acid pKa: 10.214515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3660402
• LogD (pH = 7.4): 2.5355372
• Log P: 2.5389907
• Molar Refractivity: 80.998 cm^3
• Polarizability: 30.885818 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds