2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H81NO8P+ — CID 156997331

About 2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997331) has the molecular formula C46H81NO8P+ and a molecular weight of 807.13 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156997331
• Molecular Formula: C46H81NO8P+
• Molecular Weight: 807.13 g/mol
• Exact Mass: 806.57
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCC/C=C/OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C46H80NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-28-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-27-24-21-19-20-23-26-29-33-37-44(48)36-32-9-7-2/h15-16,19-20,24,26-27,29,33,35,37,40,45H,6-14,17-18,21-23,25,28,30-32,34,36,38-39,41-43H2,1-5H3/p+1/b16-15-,20-19-,27-24-,29-26-,37-33+,40-35+/t45-/m1/s1
• InChIKey: ODEPSPVHOINZEC-CHBWTXOBSA-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,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156997331) is 2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCC/C=C/OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ODEPSPVHOINZEC-CHBWTXOBSA-O. The full InChI is InChI=1S/C46H80NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-28-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-27-24-21-19-20-23-26-29-33-37-44(48)36-32-9-7-2/h15-16,19-20,24,26-27,29,33,35,37,40,45H,6-14,17-18,21-23,25,28,30-32,34,36,38-39,41-43H2,1-5H3/p+1/b16-15-,20-19-,27-24-,29-26-,37-33+,40-35+/t45-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(1E,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-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,9Z)-octadeca-1,9-dienoxy]-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).