1,7-dimethyl 4,4-dinitroheptanedioate

• ChemBase ID: 107257
• Molecular Formular: C9H14N2O8
• Molecular Mass: 278.21606
• Monoisotopic Mass: 278.07501542
• SMILES: COC(=O)CCC(CCC(=O)OC)([N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: COC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])CCC(=O)OC
• InChI: InChI=1S/C9H14N2O8/c1-18-7(12)3-5-9(10(14)15,11(16)17)6-4-8(13)19-2/h3-6H2,1-2H3
• InChIKey: HOIDOAUGWVNMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl 4,4-dinitroheptanedioate
• IUPAC Traditional name: 1,7-dimethyl 4,4-dinitroheptanedioate
• Synonyms: DIMETHYL 4,4-DINITROPIMELATE

Database IDs

• CAS Number: 14826-50-7
• PubChem SID: 162093175
• PubChem CID: 226097

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.26942906
• LogD (pH = 7.4): 0.26942906
• Log P: 0.26942906
• Molar Refractivity: 58.8884 cm^3
• Polarizability: 23.107883 Å^3
• Polar Surface Area: 144.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203076

MP Biomedicals Rare Chemical collection