(2E,13Z)-octadeca-2,13-dien-1-ol

• ChemBase ID: 175764
• Molecular Formular: C18H34O
• Molecular Mass: 266.46196
• Monoisotopic Mass: 266.26096571
• SMILES: CCCC/C=C\CCCCCCCCC/C=C/CO
• Canonical SMILES: CCCC/C=C\CCCCCCCCC/C=C/CO
• InChI: InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,16-17,19H,2-4,7-15,18H2,1H3/b6-5-,17-16+
• InChIKey: YCOMGIOWVNOOBC-RAPDCGKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,13Z)-octadeca-2,13-dien-1-ol
• IUPAC Traditional name: octadecan-2E,13Z-dien-1-ol
• Synonyms: (2E,13Z)-2,13-Octadecadienol; (E,Z)-2,13-Octadecadien-1-ol; (2E,13Z)-Octadecadien-1-ol

Database IDs

• CAS Number: 123551-47-3
• PubChem SID: 164231674
• PubChem CID: 5283306

CALCULATED PROPERTIES

• Acid pKa: 16.081474
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.4613476
• LogD (pH = 7.4): 6.4613476
• Log P: 6.4613476
• Molar Refractivity: 88.6281 cm^3
• Polarizability: 34.089294 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O235470

Sex phermone produced by the female hornet moth, Sesia apiformis.

REFERENCES

• Takacs, S., et al.: Chemoecol., 11, 153 (2001)
• Islam, A., et al.: J. Chem. Ecol., 33, 1763 (2001)