1,4-diethyl 2-(2-nitropropan-2-yl)butanedioate

• ChemBase ID: 112556
• Molecular Formular: C11H19NO6
• Molecular Mass: 261.27166
• Monoisotopic Mass: 261.12123733
• SMILES: CCOC(=O)CC(C(=O)OCC)C(C)(C)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)CC(C([N+](=O)[O-])(C)C)C(=O)OCC
• InChI: InChI=1S/C11H19NO6/c1-5-17-9(13)7-8(10(14)18-6-2)11(3,4)12(15)16/h8H,5-7H2,1-4H3
• InChIKey: AVAOKNUHHQQNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-(2-nitropropan-2-yl)butanedioate
• IUPAC Traditional name: 1,4-diethyl 2-(2-nitropropan-2-yl)butanedioate
• Synonyms: DIETHYL-3-METHYL-3-NITRO-1,2-BUTANE DICARBOXYLATE

Database IDs

• PubChem SID: 162106699
• PubChem CID: 44135526

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1043996
• LogD (pH = 7.4): 1.1043996
• Log P: 1.1043996
• Molar Refractivity: 62.3049 cm^3
• Polarizability: 24.595303 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224611

MP Biomedicals Rare Chemical collection