[(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H80NO8P — CID 156997328

About [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156997328) has the molecular formula C46H80NO8P and a molecular weight of 806.12 g/mol. Its IUPAC name is [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156997328
• Molecular Formula: C46H80NO8P
• Molecular Weight: 806.12 g/mol
• Exact Mass: 805.56
• IUPAC Name: [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O/C=C/CCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40-52-45(43-55-56(50,51)54-41-39-47(3,4)5)42-53-46(49)38-35-37-44(48)36-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h15,17,20-21,23,25,29,31,33-34,36,40,45H,6-14,16,18-19,22,24,26-28,30,32,35,37-39,41-43H2,1-5H3/b17-15-,21-20-,25-23-,31-29-,36-33+,40-34+/t45-/m1/s1
• InChIKey: NLALJCUPBPBSFV-NXYHRCFRSA-N
• XLogP: 11.61
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.12
LogP ≤ 5	11.61
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156997328) is [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O/C=C/CCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NLALJCUPBPBSFV-NXYHRCFRSA-N. The full InChI is InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40-52-45(43-55-56(50,51)54-41-39-47(3,4)5)42-53-46(49)38-35-37-44(48)36-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h15,17,20-21,23,25,29,31,33-34,36,40,45H,6-14,16,18-19,22,24,26-28,30,32,35,37-39,41-43H2,1-5H3/b17-15-,21-20-,25-23-,31-29-,36-33+,40-34+/t45-/m1/s1.

What are the key properties of [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 806.12 g/mol, XLogP of 11.61, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156997328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).