[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C60H90O6 — CID 138128632

About [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138128632) has the molecular formula C60H90O6 and a molecular weight of 907.37 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138128632
• Molecular Formula: C60H90O6
• Molecular Weight: 907.37 g/mol
• Exact Mass: 906.67
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]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(COC(=O)CCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC
• InChI: InChI=1S/C60H90O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,23-27,29-32,34-35,38,40,43-44,47,57H,4-6,8,11,13-15,22,28,33,36-37,39,41-42,45-46,48-56H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,25-23-,26-24-,29-27-,32-30-,34-31-,38-35-,43-40-,47-44-
• InChIKey: BODBAGSDECPGNZ-WSMZPWSHSA-N
• XLogP: 17.03
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.37
LogP ≤ 5	17.03
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-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138128632) is [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]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(COC(=O)CCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is BODBAGSDECPGNZ-WSMZPWSHSA-N. The full InChI is InChI=1S/C60H90O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,23-27,29-32,34-35,38,40,43-44,47,57H,4-6,8,11,13-15,22,28,33,36-37,39,41-42,45-46,48-56H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,25-23-,26-24-,29-27-,32-30-,34-31-,38-35-,43-40-,47-44-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 907.37 g/mol, XLogP of 17.03, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138128632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).