[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C73H114O6 — CID 165320043

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 165320043) has the molecular formula C73H114O6 and a molecular weight of 1087.71 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 165320043
• Molecular Formula: C73H114O6
• Molecular Weight: 1087.71 g/mol
• Exact Mass: 1086.86
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C73H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-46-43-39-33-30-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-41-38-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-35,38-39,41,43,49,52,58,61,70H,4-6,13-15,22-24,31-33,36-37,40,42,44-48,50-51,53-57,59-60,62-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-34-,41-38-,43-39-,52-49-,61-58-
• InChIKey: XBLQWQXQVIWIPO-WMLDTMQFSA-N
• XLogP: 21.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.71
LogP ≤ 5	21.87
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 [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 165320043) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is XBLQWQXQVIWIPO-WMLDTMQFSA-N. The full InChI is InChI=1S/C73H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-46-43-39-33-30-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-41-38-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-35,38-39,41,43,49,52,58,61,70H,4-6,13-15,22-24,31-33,36-37,40,42,44-48,50-51,53-57,59-60,62-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-34-,41-38-,43-39-,52-49-,61-58-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 1087.71 g/mol, XLogP of 21.87, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 165320043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).