hexadeca-10,12-dien-1-ol

• ChemBase ID: 2691
• Molecular Formular: C16H30O
• Molecular Mass: 238.4088
• Monoisotopic Mass: 238.22966558
• SMILES: CCC/C=C/C=C/CCCCCCCCCO
• Canonical SMILES: CCC/C=C/C=C/CCCCCCCCCO
• InChI: InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4+,7-6+
• InChIKey: CIVIWCVVOFNUST-YTXTXJHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadeca-10,12-dien-1-ol; (10E,12E)-hexadeca-10,12-dien-1-ol
• IUPAC Traditional name: 10,12-hexadecadien-1-ol; @bombykol; bombykol
• Synonyms: Bombykol; (10E,12E)-Hexadeca-10,12-dien-1-ol; (10E,12E)-Hexadecadien-1-ol; (E,E)-10,12-Hexadecadien-1-ol; (E,E)-10,12-Hexadecadienol; Hexadeca-10-trans,12-trans-dien-1-ol; (10E,12E)-10,12-Hexadecadienol

Database IDs

• CAS Number: 765-19-5; 765-17-3
• PubChem SID: 46505697; 160966140
• PubChem CID: 445128; 5353007
• CHEBI ID: 41200
• Chemspider ID: 392860
• Wikipedia Title: Bombykol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.4163027
• LogD (pH = 7.4): 5.4163027
• Log P: 5.4163027
• Molar Refractivity: 79.5801 cm^3
• Polarizability: 30.395466 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.38
• LOG S: -6.05
• Solubility (Water): 2.10e-04 g/l

DETAILS

DrugBank - DB02982

Drug information: experimental

Toronto Research Chemicals - H290955

(10E,12E)-10,12-Hexadecadienol is an aliphatic alcohol identified as a component of female sex pheromone of the cotton leaf-roller, Notarcha derogata as well as in different species of moths.

REFERENCES

• Himeno, K. et al.: Appl. Entomol. Zool., 27, 507 (1992)
• McElfresh, J.S. et al.: J. Chem. Ecol., 25, 687 (1992)