[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H80NO9P — CID 156990690

About [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990690) has the molecular formula C44H80NO9P and a molecular weight of 798.10 g/mol. Its IUPAC name is [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990690
• Molecular Formula: C44H80NO9P
• Molecular Weight: 798.10 g/mol
• Exact Mass: 797.56
• IUPAC Name: [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• 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/b18-17-,25-22-,33-29+/t42-/m1/s1
• InChIKey: MUIBHRSLTJVNOK-OFGLHLMUSA-N
• XLogP: 10.68
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.10
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990690) is [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 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 [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MUIBHRSLTJVNOK-OFGLHLMUSA-N. 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/b18-17-,25-22-,33-29+/t42-/m1/s1.

What are the key properties of [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 798.10 g/mol, XLogP of 10.68, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).