[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C68H108O6 — CID 138317614

About [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 138317614) has the molecular formula C68H108O6 and a molecular weight of 1021.61 g/mol. Its IUPAC name is [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 138317614
• Molecular Formula: C68H108O6
• Molecular Weight: 1021.61 g/mol
• Exact Mass: 1020.81
• IUPAC Name: [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C68H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,24-30,33-34,36-37,39,43,46,65H,4-6,9,12-15,22-23,31-32,35,38,40-42,44-45,47-64H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-24-,28-25-,29-26-,33-30-,37-34-,39-36-,46-43-
• InChIKey: ZVTVRJHRQSWRDL-WCYVJIKYSA-N
• XLogP: 20.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.61
LogP ≤ 5	20.37
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 [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 138317614) is [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is ZVTVRJHRQSWRDL-WCYVJIKYSA-N. The full InChI is InChI=1S/C68H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,24-30,33-34,36-37,39,43,46,65H,4-6,9,12-15,22-23,31-32,35,38,40-42,44-45,47-64H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-24-,28-25-,29-26-,33-30-,37-34-,39-36-,46-43-.

What are the key properties of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 1021.61 g/mol, XLogP of 20.37, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 138317614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).