methyl octadeca-9,11,13-triynoate

• ChemBase ID: 305387
• Molecular Formular: C19H26O2
• Molecular Mass: 286.40854
• Monoisotopic Mass: 286.19328007
• SMILES: CCCCC#CC#CC#CCCCCCCCC(=O)OC
• Canonical SMILES: CCCCC#CC#CC#CCCCCCCCC(=O)OC
• InChI: InChI=1S/C19H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-5,12-18H2,1-2H3
• InChIKey: XFTLWECBXNPDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl octadeca-9,11,13-triynoate
• IUPAC Traditional name: methyl octadeca-9,11,13-triynoate
• Synonyms: NPD-N; 9,11,13-Octadecatriynoic acid methyl ester

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.045734
• LogD (pH = 7.4): 6.045734
• Log P: 6.045734
• Molar Refractivity: 89.1389 cm^3
• Polarizability: 33.201237 Å^3

PROPERTIES

Physical Property

• Apperance: Oil