[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate

C77H140O6 — CID 165233546

About [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate

[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate (PubChem CID 165233546) has the molecular formula C77H140O6 and a molecular weight of 1161.96 g/mol. Its IUPAC name is [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate.

Molecular Properties

• Compound Name: [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate
• PubChem CID: 165233546
• Molecular Formula: C77H140O6
• Molecular Weight: 1161.96 g/mol
• Exact Mass: 1161.06
• IUPAC Name: [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C77H140O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-41-34-32-30-28-26-23-20-17-14-11-8-5-2/h22-23,25-26,29-32,41,44,74H,4-21,24,27-28,33-40,42-43,45-73H2,1-3H3/b25-22-,26-23-,31-29-,32-30-,44-41-
• InChIKey: JCKUCTSIDWPZIV-GFPCMPGPSA-N
• XLogP: 25.45
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.96
LogP ≤ 5	25.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

The IUPAC name of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate (CID 165233546) is [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate.

What is the SMILES notation for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

The canonical SMILES for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

The InChIKey is JCKUCTSIDWPZIV-GFPCMPGPSA-N. The full InChI is InChI=1S/C77H140O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-41-34-32-30-28-26-23-20-17-14-11-8-5-2/h22-23,25-26,29-32,41,44,74H,4-21,24,27-28,33-40,42-43,45-73H2,1-3H3/b25-22-,26-23-,31-29-,32-30-,44-41-.

What are the key properties of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate has a molecular weight of 1161.96 g/mol, XLogP of 25.45, 68 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-hexadecanoyloxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate is sourced from PubChem (CID 165233546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).