[3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H84NO8P — CID 134785812

About [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134785812) has the molecular formula C48H84NO8P and a molecular weight of 834.17 g/mol. Its IUPAC name is [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134785812
• Molecular Formula: C48H84NO8P
• Molecular Weight: 834.17 g/mol
• Exact Mass: 833.59
• IUPAC Name: [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C48H84NO8P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-32-36-41-53-43-45(44-55-58(51,52)54-42-40-49(3,4)5)56-48(50)39-35-31-28-25-22-19-18-21-24-27-30-34-38-47-46(57-47)37-33-9-7-2/h9,19,21-22,24,28,30-31,33-34,36,41,45-47H,6-8,10-18,20,23,25-27,29,32,35,37-40,42-44H2,1-5H3/b22-19-,24-21-,31-28-,33-9-,34-30-,41-36-
• InChIKey: ZWKHVNAACOLZRP-AXHNHLLWSA-N
• XLogP: 12.20
• TPSA: 106.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.17
LogP ≤ 5	12.20
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 [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134785812) is [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZWKHVNAACOLZRP-AXHNHLLWSA-N. The full InChI is InChI=1S/C48H84NO8P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-32-36-41-53-43-45(44-55-58(51,52)54-42-40-49(3,4)5)56-48(50)39-35-31-28-25-22-19-18-21-24-27-30-34-38-47-46(57-47)37-33-9-7-2/h9,19,21-22,24,28,30-31,33-34,36,41,45-47H,6-8,10-18,20,23,25-27,29,32,35,37-40,42-44H2,1-5H3/b22-19-,24-21-,31-28-,33-9-,34-30-,41-36-.

What are the key properties of [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 834.17 g/mol, XLogP of 12.20, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-octadec-1-enoxy]-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134785812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).