[3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H80NO8P — CID 138273742

About [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138273742) has the molecular formula C46H80NO8P and a molecular weight of 806.12 g/mol. Its IUPAC name is [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138273742
• Molecular Formula: C46H80NO8P
• Molecular Weight: 806.12 g/mol
• Exact Mass: 805.56
• IUPAC Name: [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C=C\C=C\C1OC1CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-34-36-45-44(55-45)35-32-30-28-26-24-19-17-15-13-11-9-7-2/h9,11,15,17,20-21,24,26,28,30,32,35,43-45H,6-8,10,12-14,16,18-19,22-23,25,27,29,31,33-34,36-42H2,1-5H3/b11-9-,17-15-,21-20-,26-24-,30-28+,35-32+
• InChIKey: UPMUTHOTWJLGEJ-GPRSWHEQSA-N
• XLogP: 11.07
• TPSA: 106.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.12
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138273742) is [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C=C\C=C\C1OC1CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UPMUTHOTWJLGEJ-GPRSWHEQSA-N. The full InChI is InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-34-36-45-44(55-45)35-32-30-28-26-24-19-17-15-13-11-9-7-2/h9,11,15,17,20-21,24,26,28,30,32,35,43-45H,6-8,10,12-14,16,18-19,22-23,25,27,29,31,33-34,36-42H2,1-5H3/b11-9-,17-15-,21-20-,26-24-,30-28+,35-32+.

What are the key properties of [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 806.12 g/mol, XLogP of 11.07, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-octadec-9-enoxy]-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138273742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).