ethyl 3-[(diethoxyphosphoryl)oxy]-7,11,15-trimethylhexadeca-2,6,10,14-tetraenoate

• ChemBase ID: 167271
• Molecular Formular: C25H43O6P
• Molecular Mass: 470.579081
• Monoisotopic Mass: 470.27972573
• SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C(=O)OCC)/OP(=O)(OCC)OCC)/C)/C)C
• Canonical SMILES: CCOC(=O)/C=C(\OP(=O)(OCC)OCC)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C25H43O6P/c1-8-28-25(26)20-24(31-32(27,29-9-2)30-10-3)19-13-18-23(7)17-12-16-22(6)15-11-14-21(4)5/h14,16,18,20H,8-13,15,17,19H2,1-7H3
• InChIKey: NUGFSECZJBXADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(diethoxyphosphoryl)oxy]-7,11,15-trimethylhexadeca-2,6,10,14-tetraenoate
• IUPAC Traditional name: ethyl 3-[(diethoxyphosphoryl)oxy]-7,11,15-trimethylhexadeca-2,6,10,14-tetraenoate
• Synonyms: 3-[(Diethoxyphosphinyl)oxy]-7,11,15-trimethyl-2,6,10,14-hexadecatetraenoic Acid Ethyl Ester; 3-Diethoxyphosphoryloxy-7,11,15-trimethyl-hexadecatetra-2,6,10,14-enoic Acid, Ethyl Ester, (Mixture of Isomers)

Database IDs

• CAS Number: 887354-51-0
• PubChem SID: 162261404
• PubChem CID: 29978279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.623678
• LogD (pH = 7.4): 6.623678
• Log P: 6.623678
• Molar Refractivity: 135.2714 cm^3
• Polarizability: 51.93004 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - D442050

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