ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate

• ChemBase ID: 179239
• Molecular Formular: C21H34O3
• Molecular Mass: 334.49286
• Monoisotopic Mass: 334.25079495
• SMILES: CC(=CCC/C(=C/CC/C(=C/CCC(=O)CC(=O)OCC)/C)/C)C
• Canonical SMILES: CCOC(=O)CC(=O)CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C21H34O3/c1-6-24-21(23)16-20(22)15-9-14-19(5)13-8-12-18(4)11-7-10-17(2)3/h10,12,14H,6-9,11,13,15-16H2,1-5H3/b18-12+,19-14+
• InChIKey: JDITVCKWSUFDMU-IJNKXORISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
• IUPAC Traditional name: ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
• Synonyms: (6E,10E)-7,11,15-Trimethyl-3-oxohexadeca-6,10,14-trienoic Acid, Ethyl Ester,(Mixture of Isomers)

Database IDs

• CAS Number: 141538-75-2
• PubChem SID: 164235149
• PubChem CID: 10969697

CALCULATED PROPERTIES

• Acid pKa: 10.506517
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9696493
• LogD (pH = 7.4): 5.969314
• Log P: 5.7363205
• Molar Refractivity: 103.4903 cm^3
• Polarizability: 39.53284 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - T796580

A intermediate in the lipidation of proteins, which plays a great importance for a variety of biological processes such as cell signalling.