4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C60H103NO7 — CID 134718380

About 4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134718380) has the molecular formula C60H103NO7 and a molecular weight of 950.48 g/mol. Its IUPAC name is 4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134718380
• Molecular Formula: C60H103NO7
• Molecular Weight: 950.48 g/mol
• Exact Mass: 949.77
• IUPAC Name: 4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C60H103NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-32-34-36-38-40-42-44-46-48-50-58(62)67-55-56(54-66-53-52-57(60(64)65)61(3,4)5)68-59(63)51-49-47-45-43-41-39-37-35-33-30-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20,22,26,28,31-32,56-57H,6-7,12-13,18-19,21,23-25,27,29-30,33-55H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,28-26+,32-31+
• InChIKey: AJJLZTKWCVTVSN-CAGKLKRYSA-N
• XLogP: 15.09
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.48
LogP ≤ 5	15.09
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-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134718380) is 4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of 4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is AJJLZTKWCVTVSN-CAGKLKRYSA-N. The full InChI is InChI=1S/C60H103NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-32-34-36-38-40-42-44-46-48-50-58(62)67-55-56(54-66-53-52-57(60(64)65)61(3,4)5)68-59(63)51-49-47-45-43-41-39-37-35-33-30-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20,22,26,28,31-32,56-57H,6-7,12-13,18-19,21,23-25,27,29-30,33-55H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,28-26+,32-31+.

What are the key properties of 4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 950.48 g/mol, XLogP of 15.09, 49 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134718380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).