1,5-dimethyl 3-(cyanomethylidene)pentanedioate

• ChemBase ID: 111771
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: COC(=O)CC(=CC#N)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=CC#N)CC(=O)OC
• InChI: InChI=1S/C9H11NO4/c1-13-8(11)5-7(3-4-10)6-9(12)14-2/h3H,5-6H2,1-2H3
• InChIKey: WMDNNIMWXQUULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl 3-(cyanomethylidene)pentanedioate
• IUPAC Traditional name: 1,5-dimethyl 3-(cyanomethylidene)pentanedioate
• Synonyms: DIMETHYL β-(CYANOMETHYLENE)GLUTARATE

Database IDs

• CAS Number: 1709-25-7
• PubChem SID: 162096634
• PubChem CID: 254955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.071999
• LogD (pH = 7.4): -0.071999
• Log P: -0.071999
• Molar Refractivity: 48.2972 cm^3
• Polarizability: 18.544376 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220872

MP Biomedicals Rare Chemical collection