ethyl (2E)-hexadec-2-enoate

• ChemBase ID: 169907
• Molecular Formular: C18H34O2
• Molecular Mass: 282.46136
• Monoisotopic Mass: 282.25588033
• SMILES: C(=O)(/C=C/CCCCCCCCCCCCC)OCC
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C(=O)OCC
• InChI: InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h16-17H,3-15H2,1-2H3/b17-16+
• InChIKey: WKKVQOAYYIWUKZ-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-hexadec-2-enoate
• IUPAC Traditional name: ethyl (2E)-hexadec-2-enoate
• Synonyms: (E)-2-Hexadecenoic Acid Ethyl Ester; (2E)-2-Hexadecenoic Acid Ethyl Ester

Database IDs

• CAS Number: 135251-95-5
• PubChem SID: 162264039
• PubChem CID: 11778544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.990442
• LogD (pH = 7.4): 6.990442
• Log P: 6.990442
• Molar Refractivity: 87.6946 cm^3
• Polarizability: 34.42631 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Dark Grey Liquid