2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

C75H128O6 — CID 165323136

About 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (PubChem CID 165323136) has the molecular formula C75H128O6 and a molecular weight of 1125.84 g/mol. Its IUPAC name is 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• PubChem CID: 165323136
• Molecular Formula: C75H128O6
• Molecular Weight: 1125.84 g/mol
• Exact Mass: 1124.97
• IUPAC Name: 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C75H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-73(76)79-70-72(81-75(78)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h22-27,31-36,40-45,72H,4-21,28-30,37-39,46-71H2,1-3H3/b25-22-,26-23-,27-24-,34-31-,35-32-,36-33-,43-40-,44-41-,45-42-
• InChIKey: XNTXWIKALSXANO-BSDABAOLSA-N
• XLogP: 23.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.84
LogP ≤ 5	23.77
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 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The IUPAC name of 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (CID 165323136) is 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

What is the SMILES notation for 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The canonical SMILES for 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The InChIKey is XNTXWIKALSXANO-BSDABAOLSA-N. The full InChI is InChI=1S/C75H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-73(76)79-70-72(81-75(78)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h22-27,31-36,40-45,72H,4-21,28-30,37-39,46-71H2,1-3H3/b25-22-,26-23-,27-24-,34-31-,35-32-,36-33-,43-40-,44-41-,45-42-.

What are the key properties of 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate has a molecular weight of 1125.84 g/mol, XLogP of 23.77, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is sourced from PubChem (CID 165323136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).