4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

C57H107NO7 — CID 134736974

About 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134736974) has the molecular formula C57H107NO7 and a molecular weight of 918.48 g/mol. Its IUPAC name is 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134736974
• Molecular Formula: C57H107NO7
• Molecular Weight: 918.48 g/mol
• Exact Mass: 917.80
• IUPAC Name: 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H107NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-48-56(60)65-53(51-63-50-49-54(57(61)62)58(3,4)5)52-64-55(59)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,53-54H,6-14,16,18,20,22-52H2,1-5H3/b17-15+,21-19+
• InChIKey: HXSDSUIMIGSLQK-GESWKGEBSA-N
• XLogP: 15.04
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 51
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.48
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134736974) is 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is HXSDSUIMIGSLQK-GESWKGEBSA-N. The full InChI is InChI=1S/C57H107NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-48-56(60)65-53(51-63-50-49-54(57(61)62)58(3,4)5)52-64-55(59)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,53-54H,6-14,16,18,20,22-52H2,1-5H3/b17-15+,21-19+.

What are the key properties of 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 918.48 g/mol, XLogP of 15.04, 51 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134736974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).