[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C59H92O6 — CID 138270543

About [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138270543) has the molecular formula C59H92O6 and a molecular weight of 897.38 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138270543
• Molecular Formula: C59H92O6
• Molecular Weight: 897.38 g/mol
• Exact Mass: 896.69
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C59H92O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h9,12,16-22,25-29,31-33,35-36,39,41,44,56H,4-8,10-11,13-15,23-24,30,34,37-38,40,42-43,45-55H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,25-22-,28-26-,29-27-,32-31-,35-33-,39-36-,44-41-
• InChIKey: UFPZVQHQJXUSKY-MWRKOWERSA-N
• XLogP: 17.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.38
LogP ≤ 5	17.09
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138270543) is [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is UFPZVQHQJXUSKY-MWRKOWERSA-N. The full InChI is InChI=1S/C59H92O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h9,12,16-22,25-29,31-33,35-36,39,41,44,56H,4-8,10-11,13-15,23-24,30,34,37-38,40,42-43,45-55H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,25-22-,28-26-,29-27-,32-31-,35-33-,39-36-,44-41-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 897.38 g/mol, XLogP of 17.09, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138270543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).