4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C55H103NO7 — CID 134750487

About 4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134750487) has the molecular formula C55H103NO7 and a molecular weight of 890.43 g/mol. Its IUPAC name is 4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134750487
• Molecular Formula: C55H103NO7
• Molecular Weight: 890.43 g/mol
• Exact Mass: 889.77
• IUPAC Name: 4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCCCCCC/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C55H103NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-54(58)63-51(49-61-48-47-52(55(59)60)56(3,4)5)50-62-53(57)45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h27-29,31,51-52H,6-26,30,32-50H2,1-5H3/b28-27+,31-29+
• InChIKey: MRJAMTQFTWUTHT-SZCHNNMLSA-N
• XLogP: 14.26
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.43
LogP ≤ 5	14.26
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-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134750487) is 4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCC/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/CCCCCCCCCCCC.

What is the InChIKey of 4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is MRJAMTQFTWUTHT-SZCHNNMLSA-N. The full InChI is InChI=1S/C55H103NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-54(58)63-51(49-61-48-47-52(55(59)60)56(3,4)5)50-62-53(57)45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h27-29,31,51-52H,6-26,30,32-50H2,1-5H3/b28-27+,31-29+.

What are the key properties of 4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 890.43 g/mol, XLogP of 14.26, 49 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134750487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).