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

• ChemBase ID: 82949
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: n1cc(cc(c1)C#CCCCC)C(=O)OCC
• Canonical SMILES: CCCCC#Cc1cncc(c1)C(=O)OCC
• InChI: InChI=1S/C14H17NO2/c1-3-5-6-7-8-12-9-13(11-15-10-12)14(16)17-4-2/h9-11H,3-6H2,1-2H3
• InChIKey: ZDGQOKBLSRSXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02089791
• PubChem SID: 162070068
• PubChem CID: 2779347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4365726
• LogD (pH = 7.4): 3.4368265
• Log P: 3.4368298
• Molar Refractivity: 65.1511 cm^3
• Polarizability: 25.633545 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true