octadec-11-en-1-yl acetate

• ChemBase ID: 130109
• Molecular Formular: C20H38O2
• Molecular Mass: 310.51452
• Monoisotopic Mass: 310.28718046
• SMILES: CCCCCC/C=C/CCCCCCCCCCOC(=O)C
• Canonical SMILES: CCCCCC/C=C/CCCCCCCCCCOC(=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/h8-9H,3-7,10-19H2,1-2H3
• InChIKey: QSZKEDWVAOAFQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-11-en-1-yl acetate
• IUPAC Traditional name: octadec-11-en-1-yl acetate
• Synonyms: Vaccenyl acetate

Database IDs

• CAS Number: 6186-98-7
• PubChem SID: 162224394
• PubChem CID: 5363286; 5363551
• Wikipedia Title: Vaccenyl_acetate

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