[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C59H96O5 — CID 164509803

About [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 164509803) has the molecular formula C59H96O5 and a molecular weight of 885.41 g/mol. Its IUPAC name is [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 164509803
• Molecular Formula: C59H96O5
• Molecular Weight: 885.41 g/mol
• Exact Mass: 884.73
• IUPAC Name: [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COCCCCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C59H96O5/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-35-38-40-43-46-49-52-58(60)63-56-57(64-59(61)53-50-47-44-41-37-21-18-15-12-9-6-3)55-62-54-51-48-45-42-39-36-34-32-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,30-31,35,38,43,46,57H,4-6,9,12-14,21-23,28-29,32-34,36-37,39-42,44-45,47-56H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,31-30-,38-35-,46-43-
• InChIKey: ZYMFEELPFHZZBV-KGPDJYDMSA-N
• XLogP: 17.78
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.41
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 164509803) is [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COCCCCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is ZYMFEELPFHZZBV-KGPDJYDMSA-N. The full InChI is InChI=1S/C59H96O5/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-35-38-40-43-46-49-52-58(60)63-56-57(64-59(61)53-50-47-44-41-37-21-18-15-12-9-6-3)55-62-54-51-48-45-42-39-36-34-32-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,30-31,35,38,43,46,57H,4-6,9,12-14,21-23,28-29,32-34,36-37,39-42,44-45,47-56H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,31-30-,38-35-,46-43-.

What are the key properties of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 885.41 g/mol, XLogP of 17.78, 46 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 164509803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).