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

• ChemBase ID: 121758
• Molecular Formular: C22H37NO
• Molecular Mass: 331.53528
• Monoisotopic Mass: 331.28751481
• SMILES: n1c(C(=O)CCCCCCCCCCCCCCCC)cccc1
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)c1ccccn1
• InChI: InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(24)21-18-16-17-20-23-21/h16-18,20H,2-15,19H2,1H3
• InChIKey: TXIKPQXLBKPGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216111
• PubChem CID: 4914674

CALCULATED PROPERTIES

• Molar Refractivity: 102.9728 cm^3
• Polarizability: 40.843166 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false
• Acid pKa: 16.039982
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.6228943
• LogD (pH = 7.4): 7.62356
• Log P: 7.6235685