[2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C38H76NO7P — CID 165285731

About [2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165285731) has the molecular formula C38H76NO7P and a molecular weight of 690.00 g/mol. Its IUPAC name is [2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165285731
• Molecular Formula: C38H76NO7P
• Molecular Weight: 690.00 g/mol
• Exact Mass: 689.54
• IUPAC Name: [2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C38H76NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-13-11-9-7-2/h17-18,37H,6-16,19-36H2,1-5H3/b18-17-
• InChIKey: RBJVSKRUTCKOCD-ZCXUNETKSA-N
• XLogP: 10.08
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.00
LogP ≤ 5	10.08
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-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165285731) is [2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC.

What is the InChIKey of [2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RBJVSKRUTCKOCD-ZCXUNETKSA-N. The full InChI is InChI=1S/C38H76NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-13-11-9-7-2/h17-18,37H,6-16,19-36H2,1-5H3/b18-17-.

What are the key properties of [2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 690.00 g/mol, XLogP of 10.08, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165285731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).