3-(3,3-diethoxypropoxy)benzonitrile

• ChemBase ID: 286226
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N#Cc1cc(OCCC(OCC)OCC)ccc1
• Canonical SMILES: CCOC(OCC)CCOc1cccc(c1)C#N
• InChI: InChI=1S/C14H19NO3/c1-3-16-14(17-4-2)8-9-18-13-7-5-6-12(10-13)11-15/h5-7,10,14H,3-4,8-9H2,1-2H3
• InChIKey: LTHHZLOHKGENKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,3-diethoxypropoxy)benzonitrile
• IUPAC Traditional name: 3-(3,3-diethoxypropoxy)benzonitrile
• Synonyms: 3-(3,3-diethoxypropoxy)benzonitrile

Database IDs

• MDL Number: MFCD19507849
• PubChem SID: 180671757
• PubChem CID: 63629980

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8875167
• LogD (pH = 7.4): 2.8875167
• Log P: 2.8875167
• Molar Refractivity: 69.0164 cm^3
• Polarizability: 27.111023 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.058

Product Information

• Purity: 95%