(9Z)-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-2H17)octadec-9-enoic acid

• ChemBase ID: 175837
• Molecular Formular: C18H34O2
• Molecular Mass: 282.46136
• Monoisotopic Mass: 282.25588033
• SMILES: C(CCCCCC/C=C\CCCCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
• InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-^2H₁₇)octadec-9-enoic acid
• IUPAC Traditional name: (9Z)-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-^2H₁₇)octadec-9-enoic acid
• Synonyms: (9Z)-9-Octadecenoic Acid-d17; Oleic Acid-d17

Database IDs

• CAS Number: 223487-44-3
• PubChem SID: 164231747
• PubChem CID: 21627504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.155865
• LogD (pH = 7.4): 4.4022083
• Log P: 6.783798
• Molar Refractivity: 87.4022 cm^3
• Polarizability: 34.16541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false
• Acid pKa: 4.9881673

DETAILS

Toronto Research Chemicals - O524202

A labelled Oleic acid which enables studies of fatty acid oxidation in vivo. Obtained by the hydrolysis of various animal and vegetable fats and oils. Oleic Acid is used as an emulsifying or solubilizing agent in aerosol products

REFERENCES

• Mahsut, A. et al.: Anal. Biochem., 408, 351 (2011)
• Brock, K., et al.: Br. J. Nut., 101, 1228 (2011)
• Soveral, G., et al.: Biochem. Biophys. Res. Comm., 383, 108 (2011)