[2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C55H108NO8P — CID 138283706

About [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138283706) has the molecular formula C55H108NO8P and a molecular weight of 942.44 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138283706
• Molecular Formula: C55H108NO8P
• Molecular Weight: 942.44 g/mol
• Exact Mass: 941.78
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C55H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3,4)5)64-55(58)48-46-44-42-40-38-36-34-32-29-25-23-21-19-17-15-13-11-9-7-2/h21,23,53H,6-20,22,24-52H2,1-5H3/b23-21-
• InChIKey: VULUNODBQDIMCO-LNVKXUELSA-N
• XLogP: 16.24
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.44
LogP ≤ 5	16.24
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 [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138283706) is [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VULUNODBQDIMCO-LNVKXUELSA-N. The full InChI is InChI=1S/C55H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3,4)5)64-55(58)48-46-44-42-40-38-36-34-32-29-25-23-21-19-17-15-13-11-9-7-2/h21,23,53H,6-20,22,24-52H2,1-5H3/b23-21-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 942.44 g/mol, XLogP of 16.24, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138283706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).