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

C42H73NO7 — CID 134784954

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

4-[2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134784954) has the molecular formula C42H73NO7 and a molecular weight of 704.05 g/mol. Its IUPAC name is 4-[2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134784954
• Molecular Formula: C42H73NO7
• Molecular Weight: 704.05 g/mol
• Exact Mass: 703.54
• IUPAC Name: 4-[2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC
• InChI: InChI=1S/C42H73NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-41(45)50-38(36-48-35-34-39(42(46)47)43(3,4)5)37-49-40(44)32-30-28-26-15-13-11-9-7-2/h14,16-22,38-39H,6-13,15,23-37H2,1-5H3/b16-14+,18-17+,20-19+,22-21+
• InChIKey: ZOUFMJLFZFPIPL-BAMHHROUSA-N
• XLogP: 8.74
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.05
LogP ≤ 5	8.74
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-[2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134784954) is 4-[2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

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

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

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

The InChIKey is ZOUFMJLFZFPIPL-BAMHHROUSA-N. The full InChI is InChI=1S/C42H73NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-41(45)50-38(36-48-35-34-39(42(46)47)43(3,4)5)37-49-40(44)32-30-28-26-15-13-11-9-7-2/h14,16-22,38-39H,6-13,15,23-37H2,1-5H3/b16-14+,18-17+,20-19+,22-21+.

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

4-[2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 704.05 g/mol, XLogP of 8.74, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134784954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).