[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate

C77H140O6 — CID 165298700

About [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate

[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate (PubChem CID 165298700) has the molecular formula C77H140O6 and a molecular weight of 1161.96 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate
• PubChem CID: 165298700
• Molecular Formula: C77H140O6
• Molecular Weight: 1161.96 g/mol
• Exact Mass: 1161.06
• IUPAC Name: [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H140O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-42-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,48,54,57,63,66,74H,4-8,10-11,13-17,19-20,22-26,28-47,49-53,55-56,58-62,64-65,67-73H2,1-3H3/b12-9-,21-18-,48-27-,57-54-,66-63-
• InChIKey: TUCKSLLFEPWJOM-DFHOVLRRSA-N
• XLogP: 25.45
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.96
LogP ≤ 5	25.45
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 [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate?

The IUPAC name of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate (CID 165298700) is [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate?

The canonical SMILES for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate?

The InChIKey is TUCKSLLFEPWJOM-DFHOVLRRSA-N. The full InChI is InChI=1S/C77H140O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-42-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,48,54,57,63,66,74H,4-8,10-11,13-17,19-20,22-26,28-47,49-53,55-56,58-62,64-65,67-73H2,1-3H3/b12-9-,21-18-,48-27-,57-54-,66-63-.

What are the key properties of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate?

[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate has a molecular weight of 1161.96 g/mol, XLogP of 25.45, 68 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-pentacosanoyloxypropyl] hentriacontanoate is sourced from PubChem (CID 165298700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).