2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C44H81NO9P+ — CID 156990691

About 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156990691) has the molecular formula C44H81NO9P+ and a molecular weight of 799.10 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156990691
• Molecular Formula: C44H81NO9P+
• Molecular Weight: 799.10 g/mol
• Exact Mass: 798.56
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C44H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-26-30-34-41(46)33-29-25-22-13-11-9-7-2/h17-18,22,25,29,33,42H,6-16,19-21,23-24,26-28,30-32,34-40H2,1-5H3/p+1/b18-17-,25-22-,33-29+/t42-/m1/s1
• InChIKey: MUIBHRSLTJVNOK-OFGLHLMUSA-O
• XLogP: 11.31
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.10
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156990691) is 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MUIBHRSLTJVNOK-OFGLHLMUSA-O. The full InChI is InChI=1S/C44H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-26-30-34-41(46)33-29-25-22-13-11-9-7-2/h17-18,22,25,29,33,42H,6-16,19-21,23-24,26-28,30-32,34-40H2,1-5H3/p+1/b18-17-,25-22-,33-29+/t42-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 799.10 g/mol, XLogP of 11.31, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156990691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).