methyl (5Z)-5-{[(2-hydroxyethyl)amino]methylidene}-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase ID: 181636
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: C\1(=C/NCCO)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: OCCN/C=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C13H19NO5/c1-13(2)6-9(16)8(7-14-4-5-15)11(17)10(13)12(18)19-3/h7,10,14-15H,4-6H2,1-3H3/b8-7-
• InChIKey: XAQTWBBODTXFQF-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5Z)-5-{[(2-hydroxyethyl)amino]methylidene}-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (5Z)-5-{[(2-hydroxyethyl)amino]methylidene}-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164237546
• PubChem CID: 5895584

CALCULATED PROPERTIES

• Acid pKa: 9.234095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48799312
• LogD (pH = 7.4): 0.48180938
• Log P: 0.2547427
• Molar Refractivity: 68.1051 cm^3
• Polarizability: 26.464165 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds