[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H82NO8P — CID 156997346

About [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156997346) has the molecular formula C44H82NO8P and a molecular weight of 784.11 g/mol. Its IUPAC name is [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156997346
• Molecular Formula: C44H82NO8P
• Molecular Weight: 784.11 g/mol
• Exact Mass: 783.58
• IUPAC Name: [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-28-32-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-31-27-24-26-30-34-43-42(53-43)33-29-25-13-11-9-7-2/h17-18,25,29,32,37,41-43H,6-16,19-24,26-28,30-31,33-36,38-40H2,1-5H3/b18-17-,29-25-,37-32+/t41-,42?,43?/m1/s1
• InChIKey: WHMROECVKRNQLH-SMHBLIIESA-N
• XLogP: 11.31
• TPSA: 106.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.11
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156997346) is [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is WHMROECVKRNQLH-SMHBLIIESA-N. The full InChI is InChI=1S/C44H82NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-28-32-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-31-27-24-26-30-34-43-42(53-43)33-29-25-13-11-9-7-2/h17-18,25,29,32,37,41-43H,6-16,19-24,26-28,30-31,33-36,38-40H2,1-5H3/b18-17-,29-25-,37-32+/t41-,42?,43?/m1/s1.

What are the key properties of [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 784.11 g/mol, XLogP of 11.31, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156997346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).