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

• ChemBase ID: 190561
• Molecular Formular: C15H23NO5
• Molecular Mass: 297.34682
• Monoisotopic Mass: 297.15762284
• SMILES: C\1(=C(\NCCO)/CC)/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)/CC
• InChI: InChI=1S/C15H23NO5/c1-5-9(16-6-7-17)11-10(18)8-15(2,3)12(13(11)19)14(20)21-4/h12,16-17H,5-8H2,1-4H3/b11-9+
• InChIKey: GPAAKMKSSKSRBF-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246471
• PubChem CID: 6141003

CALCULATED PROPERTIES

• Acid pKa: 9.3267355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.082865
• LogD (pH = 7.4): 1.0778677
• Log P: 0.8496045
• Molar Refractivity: 78.4482 cm^3
• Polarizability: 30.119602 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds