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

C60H106O6 — CID 165315320

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

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate (PubChem CID 165315320) has the molecular formula C60H106O6 and a molecular weight of 923.50 g/mol. Its IUPAC name is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate
• PubChem CID: 165315320
• Molecular Formula: C60H106O6
• Molecular Weight: 923.50 g/mol
• Exact Mass: 922.80
• IUPAC Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-34-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,33,39,42,48,51,57H,4-7,9-10,12-16,18-19,21-25,27-32,34-38,40-41,43-47,49-50,52-56H2,1-3H3/b11-8-,20-17-,33-26-,42-39-,51-48-
• InChIKey: WIMIFJJEFNRWDK-WYUGHGGMSA-N
• XLogP: 18.82
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.50
LogP ≤ 5	18.82
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate?

The IUPAC name of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate (CID 165315320) is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate.

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

The canonical SMILES for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is WIMIFJJEFNRWDK-WYUGHGGMSA-N. The full InChI is InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-34-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,33,39,42,48,51,57H,4-7,9-10,12-16,18-19,21-25,27-32,34-38,40-41,43-47,49-50,52-56H2,1-3H3/b11-8-,20-17-,33-26-,42-39-,51-48-.

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

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate has a molecular weight of 923.50 g/mol, XLogP of 18.82, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate is sourced from PubChem (CID 165315320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).