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

C73H132O6 — CID 165187628

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

[2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] hexacosanoate (PubChem CID 165187628) has the molecular formula C73H132O6 and a molecular weight of 1105.85 g/mol. Its IUPAC name is [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] hexacosanoate.

Molecular Properties

• Compound Name: [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] hexacosanoate
• PubChem CID: 165187628
• Molecular Formula: C73H132O6
• Molecular Weight: 1105.85 g/mol
• Exact Mass: 1105.00
• IUPAC Name: [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] hexacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,44,50,53,59,62,70H,4-8,10-11,13-17,19-20,22-26,28-43,45-49,51-52,54-58,60-61,63-69H2,1-3H3/b12-9-,21-18-,44-27-,53-50-,62-59-
• InChIKey: BBPTYAXVQSQVOE-OGGJKFSHSA-N
• XLogP: 23.89
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.85
LogP ≤ 5	23.89
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] hexacosanoate?

The IUPAC name of [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] hexacosanoate (CID 165187628) is [2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] hexacosanoate.

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

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

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

The InChIKey is BBPTYAXVQSQVOE-OGGJKFSHSA-N. The full InChI is InChI=1S/C73H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,44,50,53,59,62,70H,4-8,10-11,13-17,19-20,22-26,28-43,45-49,51-52,54-58,60-61,63-69H2,1-3H3/b12-9-,21-18-,44-27-,53-50-,62-59-.

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

[2-hexacosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] hexacosanoate has a molecular weight of 1105.85 g/mol, XLogP of 23.89, 64 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] hexacosanoate is sourced from PubChem (CID 165187628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).