[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H72NO7P — CID 165282476

About [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165282476) has the molecular formula C39H72NO7P and a molecular weight of 697.98 g/mol. Its IUPAC name is [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165282476
• Molecular Formula: C39H72NO7P
• Molecular Weight: 697.98 g/mol
• Exact Mass: 697.50
• IUPAC Name: [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C39H72NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40(3,4)5)36-44-34-31-29-27-25-23-17-15-13-11-9-7-2/h8,10-11,13-14,16,19-20,38H,6-7,9,12,15,17-18,21-37H2,1-5H3/b10-8-,13-11-,16-14-,20-19-
• InChIKey: QOQOBBBYMITBQI-UXDKAUAHSA-N
• XLogP: 9.80
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.98
LogP ≤ 5	9.80
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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165282476) is [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QOQOBBBYMITBQI-UXDKAUAHSA-N. The full InChI is InChI=1S/C39H72NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40(3,4)5)36-44-34-31-29-27-25-23-17-15-13-11-9-7-2/h8,10-11,13-14,16,19-20,38H,6-7,9,12,15,17-18,21-37H2,1-5H3/b10-8-,13-11-,16-14-,20-19-.

What are the key properties of [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 697.98 g/mol, XLogP of 9.80, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165282476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).