(13Z)-octadec-13-en-1-yl acetate

• ChemBase ID: 866355
• Molecular Formular: C20H38O2
• Molecular Mass: 310.51452
• Monoisotopic Mass: 310.28718046
• SMILES: CCCC/C=C\CCCCCCCCCCCCOC(=O)C
• Canonical SMILES: CCCC/C=C\CCCCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7H,3-5,8-19H2,1-2H3/b7-6-
• InChIKey: PPNRRQMJESAXGJ-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13Z)-octadec-13-en-1-yl acetate
• IUPAC Traditional name: (13Z)-octadec-13-en-1-yl acetate
• Synonyms: Z-13-OCTADECEN-1-YL ACETATE; (Z)-13-十八碳烯-1-醇乙酸酯

Database IDs

• CAS Number: 60037-58-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.108487
• LogD (pH = 7.4): 7.108487
• Log P: 7.108487
• Molar Refractivity: 96.817 cm^3
• Polarizability: 38.117664 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false