4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C56H99NO7 — CID 134742640

About 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134742640) has the molecular formula C56H99NO7 and a molecular weight of 898.41 g/mol. Its IUPAC name is 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134742640
• Molecular Formula: C56H99NO7
• Molecular Weight: 898.41 g/mol
• Exact Mass: 897.74
• IUPAC Name: 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C56H99NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-30-32-34-36-38-40-42-44-46-54(58)63-51-52(50-62-49-48-53(56(60)61)57(3,4)5)64-55(59)47-45-43-41-39-37-35-33-31-28-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,21,23,52-53H,6-7,12-13,18-20,22,24-51H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,23-21+
• InChIKey: JWNXXNFEWPIEIY-LJRXWYQKSA-N
• XLogP: 13.98
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.41
LogP ≤ 5	13.98
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-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134742640) is 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is JWNXXNFEWPIEIY-LJRXWYQKSA-N. The full InChI is InChI=1S/C56H99NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-30-32-34-36-38-40-42-44-46-54(58)63-51-52(50-62-49-48-53(56(60)61)57(3,4)5)64-55(59)47-45-43-41-39-37-35-33-31-28-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,21,23,52-53H,6-7,12-13,18-20,22,24-51H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,23-21+.

What are the key properties of 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 898.41 g/mol, XLogP of 13.98, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134742640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).