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

C62H110O6 — CID 165269745

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

[2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] henicosanoate (PubChem CID 165269745) has the molecular formula C62H110O6 and a molecular weight of 951.56 g/mol. Its IUPAC name is [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] henicosanoate
• PubChem CID: 165269745
• Molecular Formula: C62H110O6
• Molecular Weight: 951.56 g/mol
• Exact Mass: 950.83
• IUPAC Name: [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] henicosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,33,39,42,48,51,59H,4-8,10-11,13-17,19-20,22-26,28-32,34-38,40-41,43-47,49-50,52-58H2,1-3H3/b12-9-,21-18-,33-27-,42-39-,51-48-
• InChIKey: OQGSBPDEFKJADH-NYTYUHCCSA-N
• XLogP: 19.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.56
LogP ≤ 5	19.60
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-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] henicosanoate?

The IUPAC name of [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] henicosanoate (CID 165269745) is [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] henicosanoate.

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

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

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

The InChIKey is OQGSBPDEFKJADH-NYTYUHCCSA-N. The full InChI is InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,33,39,42,48,51,59H,4-8,10-11,13-17,19-20,22-26,28-32,34-38,40-41,43-47,49-50,52-58H2,1-3H3/b12-9-,21-18-,33-27-,42-39-,51-48-.

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

[2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] henicosanoate has a molecular weight of 951.56 g/mol, XLogP of 19.60, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 165269745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).