3,3-dimethyl-1-(pyridin-2-yl)butan-2-one

• ChemBase ID: 81113
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: n1c(cccc1)CC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C11H15NO/c1-11(2,3)10(13)8-9-6-4-5-7-12-9/h4-7H,8H2,1-3H3
• InChIKey: BCCWJSAFGSJLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(pyridin-2-yl)butan-2-one
• IUPAC Traditional name: 3,3-dimethyl-1-(pyridin-2-yl)butan-2-one
• Synonyms: 3,3-dimethyl-1-pyridin-2-ylbutan-2-one

Database IDs

• CAS Number: 34552-04-0
• MDL Number: MFCD00052630
• PubChem SID: 162068232
• PubChem CID: 2776947

CALCULATED PROPERTIES

• Acid pKa: 13.46026
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8786166
• LogD (pH = 7.4): 2.9079454
• Log P: 2.908334
• Molar Refractivity: 52.0902 cm^3
• Polarizability: 20.552704 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true