[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H90NO8P — CID 138159752

About [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138159752) has the molecular formula C50H90NO8P and a molecular weight of 864.24 g/mol. Its IUPAC name is [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138159752
• Molecular Formula: C50H90NO8P
• Molecular Weight: 864.24 g/mol
• Exact Mass: 863.64
• IUPAC Name: [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,48H,6-8,10,12-13,18-19,24-47H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-
• InChIKey: GGHBPCZAGQRHRV-OFWSBFIXSA-N
• XLogP: 13.39
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.24
LogP ≤ 5	13.39
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 [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138159752) is [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is GGHBPCZAGQRHRV-OFWSBFIXSA-N. The full InChI is InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,48H,6-8,10,12-13,18-19,24-47H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-.

What are the key properties of [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 864.24 g/mol, XLogP of 13.39, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138159752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).