2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C76H131NO8 — CID 164500170

About 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164500170) has the molecular formula C76H131NO8 and a molecular weight of 1186.88 g/mol. Its IUPAC name is 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164500170
• Molecular Formula: C76H131NO8
• Molecular Weight: 1186.88 g/mol
• Exact Mass: 1185.99
• IUPAC Name: 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C76H131NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-52-54-56-58-60-62-64-66-73(78)83-70-72(71-84-76(75(80)81)82-69-68-77(3,4)5)85-74(79)67-65-63-61-59-57-55-53-51-49-47-45-42-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26-27,29,42,45,49,51,55,57,72,76H,6-8,10,12-14,16,19,22,25,28,30-41,43-44,46-48,50,52-54,56,58-71H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,29-27-,45-42-,51-49-,57-55-
• InChIKey: ZFSMJKYIUHUWAQ-MRFRWSFZSA-N
• XLogP: 20.47
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 64
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.88
LogP ≤ 5	20.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164500170) is 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZFSMJKYIUHUWAQ-MRFRWSFZSA-N. The full InChI is InChI=1S/C76H131NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-52-54-56-58-60-62-64-66-73(78)83-70-72(71-84-76(75(80)81)82-69-68-77(3,4)5)85-74(79)67-65-63-61-59-57-55-53-51-49-47-45-42-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26-27,29,42,45,49,51,55,57,72,76H,6-8,10,12-14,16,19,22,25,28,30-41,43-44,46-48,50,52-54,56,58-71H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,29-27-,45-42-,51-49-,57-55-.

What are the key properties of 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1186.88 g/mol, XLogP of 20.47, 64 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-[(27Z,30Z)-octatriaconta-27,30-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164500170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).