[2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate

C74H134O6 — CID 165187414

About [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate

[2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate (PubChem CID 165187414) has the molecular formula C74H134O6 and a molecular weight of 1119.88 g/mol. Its IUPAC name is [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate
• PubChem CID: 165187414
• Molecular Formula: C74H134O6
• Molecular Weight: 1119.88 g/mol
• Exact Mass: 1119.02
• IUPAC Name: [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H134O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-39-41-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-42-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,45,51,54,60,63,71H,4-8,10-11,13-17,19-20,22-26,28-44,46-50,52-53,55-59,61-62,64-70H2,1-3H3/b12-9-,21-18-,45-27-,54-51-,63-60-
• InChIKey: BATOICNFDSRBGM-MFEQSZICSA-N
• XLogP: 24.28
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.88
LogP ≤ 5	24.28
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate?

The IUPAC name of [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate (CID 165187414) is [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate.

What is the SMILES notation for [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate?

The canonical SMILES for [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate?

The InChIKey is BATOICNFDSRBGM-MFEQSZICSA-N. The full InChI is InChI=1S/C74H134O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-39-41-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-42-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,45,51,54,60,63,71H,4-8,10-11,13-17,19-20,22-26,28-44,46-50,52-53,55-59,61-62,64-70H2,1-3H3/b12-9-,21-18-,45-27-,54-51-,63-60-.

What are the key properties of [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate?

[2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate has a molecular weight of 1119.88 g/mol, XLogP of 24.28, 65 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 165187414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).