[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C30H56NO7P — CID 138218926

About [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138218926) has the molecular formula C30H56NO7P and a molecular weight of 573.75 g/mol. Its IUPAC name is [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138218926
• Molecular Formula: C30H56NO7P
• Molecular Weight: 573.75 g/mol
• Exact Mass: 573.38
• IUPAC Name: [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C30H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,29,32H,5-8,11,14,17-28H2,1-4H3/b10-9-,13-12-,16-15-
• InChIKey: NICUUPBXCTYIAM-YOILPLPUSA-N
• XLogP: 6.25
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138218926) is [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NICUUPBXCTYIAM-YOILPLPUSA-N. The full InChI is InChI=1S/C30H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,29,32H,5-8,11,14,17-28H2,1-4H3/b10-9-,13-12-,16-15-.

What are the key properties of [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 573.75 g/mol, XLogP of 6.25, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138218926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).