methyl (5E)-5-(1-aminobutylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase ID: 182830
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: C\1(=C(\N)/CCC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CCC/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/N
• InChI: InChI=1S/C14H21NO4/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h11H,5-7,15H2,1-4H3/b10-8+
• InChIKey: YUOWSGBXOJMFLK-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5E)-5-(1-aminobutylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (5E)-5-(1-aminobutylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164238740
• PubChem CID: 2834737

CALCULATED PROPERTIES

• Acid pKa: 9.328978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7775831
• LogD (pH = 7.4): 1.779886
• Log P: 1.5516948
• Molar Refractivity: 71.9823 cm^3
• Polarizability: 27.62904 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds