(3Z,4Z)-3-{1-[(2,2-dimethoxyethyl)amino]ethylidene}-4-(1-hydroxyethylidene)hexane-2,5-dione

• ChemBase ID: 193846
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: C(=C(\NCC(OC)OC)/C)(/C(=C(/O)\C)/C(=O)C)\C(=O)C
• Canonical SMILES: COC(CN/C(=C(/C(=C(/O)\C)/C(=O)C)\C(=O)C)/C)OC
• InChI: InChI=1S/C14H23NO5/c1-8(15-7-12(19-5)20-6)13(9(2)16)14(10(3)17)11(4)18/h12,15,17H,7H2,1-6H3/b13-8+,14-10+
• InChIKey: GECHGGDVLHPQJT-WCKMZMOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z,4Z)-3-{1-[(2,2-dimethoxyethyl)amino]ethylidene}-4-(1-hydroxyethylidene)hexane-2,5-dione
• IUPAC Traditional name: (3Z,4Z)-3-{1-[(2,2-dimethoxyethyl)amino]ethylidene}-4-(1-hydroxyethylidene)hexane-2,5-dione

Database IDs

• PubChem SID: 164249756
• PubChem CID: 1796390

CALCULATED PROPERTIES

• Acid pKa: 8.445068
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1539933
• LogD (pH = 7.4): 0.11709078
• Log P: 0.15456372
• Molar Refractivity: 78.2453 cm^3
• Polarizability: 29.365541 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds