2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H81NO8P+ — CID 156997119

About 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997119) has the molecular formula C46H81NO8P+ and a molecular weight of 807.13 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156997119
• Molecular Formula: C46H81NO8P+
• Molecular Weight: 807.13 g/mol
• Exact Mass: 806.57
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O[C@H](CO/C=C/CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-35-37-44(48)36-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h15-18,23,25,29,31,33-34,36,40,45H,6-14,19-22,24,26-28,30,32,35,37-39,41-43H2,1-5H3/p+1/b17-15-,18-16-,25-23-,31-29-,36-33+,40-34+/t45-/m1/s1
• InChIKey: FCMXMBMWOZNFTC-SZZRFMJRSA-O
• XLogP: 12.24
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.13
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156997119) is 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O[C@H](CO/C=C/CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

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

What are the key properties of 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 807.13 g/mol, XLogP of 12.24, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).