(9Z,11E)-tetradeca-9,11-dien-1-yl acetate

• ChemBase ID: 178266
• Molecular Formular: C16H28O2
• Molecular Mass: 252.39232
• Monoisotopic Mass: 252.20893014
• SMILES: C(=C\C=C\CC)\CCCCCCCCOC(=O)C
• Canonical SMILES: CC/C=C/C=C\CCCCCCCCOC(=O)C
• InChI: InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3/b5-4+,7-6-
• InChIKey: RFEQLTBBKNKGGJ-DEQVHDEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z,11E)-tetradeca-9,11-dien-1-yl acetate
• IUPAC Traditional name: (9Z,11E)-tetradeca-9,11-dien-1-yl acetate
• Synonyms: Ferodin SL; Litlure A; Prodlure; cis-9,trans-11-Tetradecadien-1-ol Acetate; cis-9,trans-11-Tetradecadien-1-yl Acetate; cis-9,trans-11-Tetradecadienyl Acetate; (9Z,11E)-9,11-Tetradecadienol Acetate; (Z,E)-9,11-Tetradecadien-1-ol Acetate; 9Z,11E-Tetradecadienyl Acetate

Database IDs

• CAS Number: 50767-79-8
• PubChem SID: 164234176
• PubChem CID: 6441057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.968291
• LogD (pH = 7.4): 4.968291
• Log P: 4.968291
• Molar Refractivity: 79.5296 cm^3
• Polarizability: 30.498846 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T291410

The sex pheromone of the currant shoot borer Lampronia capitella.

REFERENCES

• Ochiai, M., et al.: Chem. Pharm. Bull., 31, 1641 (1983)
• Ando, T., et al.: Agric. Biol. Chem., 52, 1415 (1983)
• Kozlov, M., et al.: J. Chem. Ecol., 22, 431 (1983)