4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

C56H101NO7 — CID 134750864

About 4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134750864) has the molecular formula C56H101NO7 and a molecular weight of 900.42 g/mol. Its IUPAC name is 4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134750864
• Molecular Formula: C56H101NO7
• Molecular Weight: 900.42 g/mol
• Exact Mass: 899.76
• IUPAC Name: 4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H101NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-55(59)64-52(50-62-49-48-53(56(60)61)57(3,4)5)51-63-54(58)46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,23,25,30,32,52-53H,6-14,16,18,20,22,24,26-29,31,33-51H2,1-5H3/b17-15+,21-19+,25-23+,32-30+
• InChIKey: MULORGFZELFEFD-DHRIYHQPSA-N
• XLogP: 14.20
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.42
LogP ≤ 5	14.20
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-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134750864) is 4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is MULORGFZELFEFD-DHRIYHQPSA-N. The full InChI is InChI=1S/C56H101NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-55(59)64-52(50-62-49-48-53(56(60)61)57(3,4)5)51-63-54(58)46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,23,25,30,32,52-53H,6-14,16,18,20,22,24,26-29,31,33-51H2,1-5H3/b17-15+,21-19+,25-23+,32-30+.

What are the key properties of 4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 900.42 g/mol, XLogP of 14.20, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134750864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).