2,2-dimethyl-4-(pyridin-4-yl)butanal

• ChemBase ID: 274488
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: n1ccc(CCC(C=O)(C)C)cc1
• Canonical SMILES: O=CC(CCc1ccncc1)(C)C
• InChI: InChI=1S/C11H15NO/c1-11(2,9-13)6-3-10-4-7-12-8-5-10/h4-5,7-9H,3,6H2,1-2H3
• InChIKey: XBERQBYYQAQXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-(pyridin-4-yl)butanal
• IUPAC Traditional name: 2,2-dimethyl-4-(pyridin-4-yl)butanal
• Synonyms: 2,2-dimethyl-4-(pyridin-4-yl)butanal

Database IDs

• MDL Number: MFCD18838834
• PubChem SID: 164330398
• PubChem CID: 54593191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1061392
• LogD (pH = 7.4): 2.2210999
• Log P: 2.2228434
• Molar Refractivity: 52.5608 cm^3
• Polarizability: 20.552902 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.683

Product Information

• Purity: 95%