[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H92NO8P — CID 134773103

About [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134773103) has the molecular formula C50H92NO8P and a molecular weight of 866.26 g/mol. Its IUPAC name is [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134773103
• Molecular Formula: C50H92NO8P
• Molecular Weight: 866.26 g/mol
• Exact Mass: 865.66
• IUPAC Name: [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,48H,6-13,18-19,24-47H2,1-5H3/b16-14+,17-15+,22-20+,23-21+/t48-/m1/s1
• InChIKey: VHZGGUTXBMEKQA-MWKRKZKXSA-N
• XLogP: 13.62
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.26
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134773103) is [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VHZGGUTXBMEKQA-MWKRKZKXSA-N. The full InChI is InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,48H,6-13,18-19,24-47H2,1-5H3/b16-14+,17-15+,22-20+,23-21+/t48-/m1/s1.

What are the key properties of [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 866.26 g/mol, XLogP of 13.62, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134773103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).