1,7-diethyl 4,4-dicyanoheptanedioate

• ChemBase ID: 59415
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(C#N)(C#N)(CCC(=O)OCC)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(C#N)(C#N)CCC(=O)OCC
• InChI: InChI=1S/C13H18N2O4/c1-3-18-11(16)5-7-13(9-14,10-15)8-6-12(17)19-4-2/h3-8H2,1-2H3
• InChIKey: AIFUOUBBQRDBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-diethyl 4,4-dicyanoheptanedioate
• IUPAC Traditional name: 1,7-diethyl 4,4-dicyanoheptanedioate
• Synonyms: Diethyl 4,4-dicyanoheptanedioate

Database IDs

• MDL Number: MFCD18064638
• PubChem SID: 162064178
• PubChem CID: 12429322

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0269762
• LogD (pH = 7.4): 1.0269762
• Log P: 1.0269762
• Molar Refractivity: 66.7921 cm^3
• Polarizability: 25.988165 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false