11-hydroxytetradecanoic acid

• ChemBase ID: 170947
• Molecular Formular: C14H28O3
• Molecular Mass: 244.37032
• Monoisotopic Mass: 244.20384476
• SMILES: C(CC(CCCCCCCCCC(=O)O)O)C
• Canonical SMILES: CCCC(CCCCCCCCCC(=O)O)O
• InChI: InChI=1S/C14H28O3/c1-2-10-13(15)11-8-6-4-3-5-7-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)
• InChIKey: DMCZWEUMVOFXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-hydroxytetradecanoic acid
• IUPAC Traditional name: 11-hydroxytetradecanoic acid
• Synonyms: 11-Hydroxytetradecanoic Acid; 11-Hydroxy Myristic Acid

Database IDs

• CAS Number: 2034-56-2
• PubChem SID: 164226857
• PubChem CID: 150961

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3249214
• LogD (pH = 7.4): 1.5657864
• Log P: 3.980727
• Molar Refractivity: 69.5511 cm^3
• Polarizability: 27.644499 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948495

A possible fatty acyl pheromone precursors in Spodoptera littoralis.

REFERENCES

• Dunkelblum, E., et al.: Insect Biochem., 17, 877 (1987)
• Martinez, T., et al.: J. Biol. Chem., 265, 1381 (1987)
• Templier, J., et al.: Phytochemistry, 30, 175 (1987)