4-(1,3-dioxolan-2-yl)-4-methylpentanenitrile

• ChemBase ID: 278787
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: N#CCCC(C1OCCO1)(C)C
• Canonical SMILES: N#CCCC(C1OCCO1)(C)C
• InChI: InChI=1S/C9H15NO2/c1-9(2,4-3-5-10)8-11-6-7-12-8/h8H,3-4,6-7H2,1-2H3
• InChIKey: VTPNGHOHXTVFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxolan-2-yl)-4-methylpentanenitrile
• IUPAC Traditional name: 4-(1,3-dioxolan-2-yl)-4-methylpentanenitrile
• Synonyms: 4-(1,3-dioxolan-2-yl)-4-methylpentanenitrile

Database IDs

• MDL Number: MFCD20233513
• PubChem SID: 164334697
• PubChem CID: 299213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4810755
• LogD (pH = 7.4): 1.4810755
• Log P: 1.4810755
• Molar Refractivity: 44.8136 cm^3
• Polarizability: 17.821762 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.66

Product Information

• Purity: 95%