5-(3,5-dimethoxyphenyl)-3-oxopentanenitrile

• ChemBase ID: 65853
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C(=O)(CCc1cc(cc(c1)OC)OC)CC#N
• Canonical SMILES: COc1cc(CCC(=O)CC#N)cc(c1)OC
• InChI: InChI=1S/C13H15NO3/c1-16-12-7-10(8-13(9-12)17-2)3-4-11(15)5-6-14/h7-9H,3-5H2,1-2H3
• InChIKey: KPKKZOWRRVLKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dimethoxyphenyl)-3-oxopentanenitrile
• IUPAC Traditional name: 5-(3,5-dimethoxyphenyl)-3-oxopentanenitrile
• Synonyms: 5-(3,5-Dimethoxyphenyl)-3-oxopentanenitrile

Database IDs

• CAS Number: 1000895-54-4
• MDL Number: MFCD22199282
• PubChem SID: 162031592
• PubChem CID: 58016738

CALCULATED PROPERTIES

• Acid pKa: 11.693943
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0200229
• LogD (pH = 7.4): 2.020001
• Log P: 2.020023
• Molar Refractivity: 63.7675 cm^3
• Polarizability: 24.494562 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%