[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

C77H132O6 — CID 165273337

About [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (PubChem CID 165273337) has the molecular formula C77H132O6 and a molecular weight of 1153.90 g/mol. Its IUPAC name is [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• PubChem CID: 165273337
• Molecular Formula: C77H132O6
• Molecular Weight: 1153.90 g/mol
• Exact Mass: 1153.00
• IUPAC Name: [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C77H132O6/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/h9,12,18,21-23,25-27,30-34,39,42,48,51,74H,4-8,10-11,13-17,19-20,24,28-29,35-38,40-41,43-47,49-50,52-73H2,1-3H3/b12-9-,21-18-,25-22-,26-23-,30-27-,33-31-,34-32-,42-39-,51-48-
• InChIKey: PEPWICQWQVOLGB-ADGKFYBASA-N
• XLogP: 24.56
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.90
LogP ≤ 5	24.56
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The IUPAC name of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (CID 165273337) is [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

What is the SMILES notation for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The canonical SMILES for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The InChIKey is PEPWICQWQVOLGB-ADGKFYBASA-N. The full InChI is InChI=1S/C77H132O6/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/h9,12,18,21-23,25-27,30-34,39,42,48,51,74H,4-8,10-11,13-17,19-20,24,28-29,35-38,40-41,43-47,49-50,52-73H2,1-3H3/b12-9-,21-18-,25-22-,26-23-,30-27-,33-31-,34-32-,42-39-,51-48-.

What are the key properties of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate has a molecular weight of 1153.90 g/mol, XLogP of 24.56, 64 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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is sourced from PubChem (CID 165273337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).