1,7-dimethyl 4-methyl-4-nitroheptanedioate

• ChemBase ID: 110792
• Molecular Formular: C10H17NO6
• Molecular Mass: 247.24508
• Monoisotopic Mass: 247.10558727
• SMILES: COC(=O)CCC(C)(CCC(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)CCC([N+](=O)[O-])(CCC(=O)OC)C
• InChI: InChI=1S/C10H17NO6/c1-10(11(14)15,6-4-8(12)16-2)7-5-9(13)17-3/h4-7H2,1-3H3
• InChIKey: WHHKSLHNPYTRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl 4-methyl-4-nitroheptanedioate
• IUPAC Traditional name: 1,7-dimethyl 4-methyl-4-nitroheptanedioate
• Synonyms: 4-NITRO-4-METHYLHEPTANEDIOIC ACID DIMETHYL ESTER

Database IDs

• PubChem SID: 162106394
• PubChem CID: 12815099

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65898097
• LogD (pH = 7.4): 0.65898097
• Log P: 0.65898097
• Molar Refractivity: 57.5122 cm^3
• Polarizability: 22.780203 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216355

MP Biomedicals Rare Chemical collection