1-(pyridin-2-yl)heptan-1-one

• ChemBase ID: 119019
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: n1c(C(=O)CCCCCC)cccc1
• Canonical SMILES: CCCCCCC(=O)c1ccccn1
• InChI: InChI=1S/C12H17NO/c1-2-3-4-5-9-12(14)11-8-6-7-10-13-11/h6-8,10H,2-5,9H2,1H3
• InChIKey: RDLKKRWBZLFOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)heptan-1-one
• IUPAC Traditional name: 1-(pyridin-2-yl)heptan-1-one
• Synonyms: 1-(pyridin-2-yl)heptan-1-one

Database IDs

• PubChem SID: 162107257
• PubChem CID: 1738104

CALCULATED PROPERTIES

• Acid pKa: 16.040106
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1772075
• LogD (pH = 7.4): 3.1778731
• Log P: 3.1778817
• Molar Refractivity: 56.9628 cm^3
• Polarizability: 22.385143 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds