4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate

C54H93NO7 — CID 134784441

About 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate

4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134784441) has the molecular formula C54H93NO7 and a molecular weight of 868.34 g/mol. Its IUPAC name is 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134784441
• Molecular Formula: C54H93NO7
• Molecular Weight: 868.34 g/mol
• Exact Mass: 867.70
• IUPAC Name: 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C54H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52(56)61-49-50(48-60-47-46-51(54(58)59)55(3,4)5)62-53(57)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,50-51H,6-7,12-13,18-19,24-49H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+
• InChIKey: ZKMYKWYHFBACHT-USDQEQGNSA-N
• XLogP: 12.97
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.34
LogP ≤ 5	12.97
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate (CID 134784441) is 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is ZKMYKWYHFBACHT-USDQEQGNSA-N. The full InChI is InChI=1S/C54H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52(56)61-49-50(48-60-47-46-51(54(58)59)55(3,4)5)62-53(57)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,50-51H,6-7,12-13,18-19,24-49H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+.

What are the key properties of 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 868.34 g/mol, XLogP of 12.97, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-bis[[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134784441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).