[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H88NO7P — CID 53479243

About [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 53479243) has the molecular formula C46H88NO7P and a molecular weight of 798.18 g/mol. Its IUPAC name is [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 53479243
• Molecular Formula: C46H88NO7P
• Molecular Weight: 798.18 g/mol
• Exact Mass: 797.63
• IUPAC Name: [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,38,41,45H,6-13,15,17-19,21,23-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,41-38-
• InChIKey: OSDASXIAONDOLJ-RIFWRQLLSA-N
• XLogP: 13.10
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.18
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 53479243) is [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OSDASXIAONDOLJ-RIFWRQLLSA-N. The full InChI is InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,38,41,45H,6-13,15,17-19,21,23-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,41-38-.

What are the key properties of [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 798.18 g/mol, XLogP of 13.10, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 53479243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).