(11E)-hexadec-11-en-1-yl acetate

• ChemBase ID: 866347
• Molecular Formular: C18H34O2
• Molecular Mass: 282.46136
• Monoisotopic Mass: 282.25588033
• SMILES: CCCC/C=C/CCCCCCCCCCOC(=O)C
• Canonical SMILES: CCCC/C=C/CCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3/b7-6+
• InChIKey: BTKXLQSCEOHKTF-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11E)-hexadec-11-en-1-yl acetate
• IUPAC Traditional name: (11E)-hexadec-11-en-1-yl acetate
• Synonyms: (E)-11-Hexadecen-1-ol acetate; (E)-11-十六碳烯-1-醇乙酸酯

Database IDs

• CAS Number: 56218-72-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.21935
• LogD (pH = 7.4): 6.21935
• Log P: 6.21935
• Molar Refractivity: 87.615 cm^3
• Polarizability: 34.42631 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false