ethyl 5-(oct-1-yn-1-yl)pyridine-3-carboxylate

• ChemBase ID: 82950
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: n1cc(cc(c1)C#CCCCCCC)C(=O)OCC
• Canonical SMILES: CCCCCCC#Cc1cncc(c1)C(=O)OCC
• InChI: InChI=1S/C16H21NO2/c1-3-5-6-7-8-9-10-14-11-15(13-17-12-14)16(18)19-4-2/h11-13H,3-8H2,1-2H3
• InChIKey: MRRHJAMBKSGEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(oct-1-yn-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(oct-1-yn-1-yl)pyridine-3-carboxylate
• Synonyms: ethyl 5-oct-1-ynylnicotinate

Database IDs

• MDL Number: MFCD02089792
• PubChem SID: 162070069
• PubChem CID: 2779348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.32571
• LogD (pH = 7.4): 4.325964
• Log P: 4.325967
• Molar Refractivity: 74.3531 cm^3
• Polarizability: 29.31817 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true