[2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

C77H142O6 — CID 165262172

About [2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

[2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (PubChem CID 165262172) has the molecular formula C77H142O6 and a molecular weight of 1163.98 g/mol. Its IUPAC name is [2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: [2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• PubChem CID: 165262172
• Molecular Formula: C77H142O6
• Molecular Weight: 1163.98 g/mol
• Exact Mass: 1163.08
• IUPAC Name: [2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H142O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-40-41-43-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h22,25,27,30-31,33,37-38,74H,4-21,23-24,26,28-29,32,34-36,39-73H2,1-3H3/b25-22-,30-27-,33-31-,38-37-
• InChIKey: NLYVPSZZJNBWAC-VWGWGSQSSA-N
• XLogP: 25.68
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 69
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.98
LogP ≤ 5	25.68
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-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The IUPAC name of [2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (CID 165262172) is [2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

What is the SMILES notation for [2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The canonical SMILES for [2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The InChIKey is NLYVPSZZJNBWAC-VWGWGSQSSA-N. The full InChI is InChI=1S/C77H142O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-40-41-43-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h22,25,27,30-31,33,37-38,74H,4-21,23-24,26,28-29,32,34-36,39-73H2,1-3H3/b25-22-,30-27-,33-31-,38-37-.

What are the key properties of [2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

[2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate has a molecular weight of 1163.98 g/mol, XLogP of 25.68, 69 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is sourced from PubChem (CID 165262172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).