[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C61H92O6 — CID 138276763

About [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138276763) has the molecular formula C61H92O6 and a molecular weight of 921.40 g/mol. Its IUPAC name is [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138276763
• Molecular Formula: C61H92O6
• Molecular Weight: 921.40 g/mol
• Exact Mass: 920.69
• IUPAC Name: [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• 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)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C61H92O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-12,16-21,24-27,30-33,36,39,41,44-45,48,58H,4-6,13-15,22-23,28-29,34-35,37-38,40,42-43,46-47,49-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-24-,27-25-,32-30-,33-31-,39-36-,44-41-,48-45-
• InChIKey: UZBPLNAIFRVJKS-XOJDLLMQSA-N
• XLogP: 17.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.40
LogP ≤ 5	17.42
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 [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138276763) is [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate 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)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is UZBPLNAIFRVJKS-XOJDLLMQSA-N. The full InChI is InChI=1S/C61H92O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-12,16-21,24-27,30-33,36,39,41,44-45,48,58H,4-6,13-15,22-23,28-29,34-35,37-38,40,42-43,46-47,49-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-24-,27-25-,32-30-,33-31-,39-36-,44-41-,48-45-.

What are the key properties of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 921.40 g/mol, XLogP of 17.42, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138276763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).