3-hydroxy-4-methylpentanenitrile

• ChemBase ID: 285264
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N#CCC(C(C)C)O
• Canonical SMILES: OC(C(C)C)CC#N
• InChI: InChI=1S/C6H11NO/c1-5(2)6(8)3-4-7/h5-6,8H,3H2,1-2H3
• InChIKey: GFNKFZXGNLHVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methylpentanenitrile
• IUPAC Traditional name: 3-hydroxy-4-methylpentanenitrile
• Synonyms: 3-hydroxy-4-methylpentanenitrile

Database IDs

• MDL Number: MFCD16300686
• PubChem SID: 180670795
• PubChem CID: 2779124

CALCULATED PROPERTIES

• Acid pKa: 14.326384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.55843806
• LogD (pH = 7.4): 0.55843806
• Log P: 0.55843806
• Molar Refractivity: 31.439 cm^3
• Polarizability: 12.247309 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.142

Product Information

• Purity: 95%