[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C37H66NO7P — CID 165289530

About [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165289530) has the molecular formula C37H66NO7P and a molecular weight of 667.91 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165289530
• Molecular Formula: C37H66NO7P
• Molecular Weight: 667.91 g/mol
• Exact Mass: 667.46
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCC/C=C\CCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C37H66NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-37(39)45-36(35-44-46(40,41)43-33-31-38(3,4)5)34-42-32-29-27-25-23-21-17-15-13-11-9-7-2/h8,10-11,13-14,16,19-20,24,26,36H,6-7,9,12,15,17-18,21-23,25,27-35H2,1-5H3/b10-8-,13-11-,16-14-,20-19-,26-24-
• InChIKey: RQDNHQKWXFACIW-ZKAFIRSWSA-N
• XLogP: 8.79
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.91
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165289530) is [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCC/C=C\CCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RQDNHQKWXFACIW-ZKAFIRSWSA-N. The full InChI is InChI=1S/C37H66NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-37(39)45-36(35-44-46(40,41)43-33-31-38(3,4)5)34-42-32-29-27-25-23-21-17-15-13-11-9-7-2/h8,10-11,13-14,16,19-20,24,26,36H,6-7,9,12,15,17-18,21-23,25,27-35H2,1-5H3/b10-8-,13-11-,16-14-,20-19-,26-24-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 667.91 g/mol, XLogP of 8.79, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165289530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).