2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate

C73H108O6 — CID 165240722

About 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate

2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate (PubChem CID 165240722) has the molecular formula C73H108O6 and a molecular weight of 1081.66 g/mol. Its IUPAC name is 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
• PubChem CID: 165240722
• Molecular Formula: C73H108O6
• Molecular Weight: 1081.66 g/mol
• Exact Mass: 1080.81
• IUPAC Name: 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C73H108O6/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/h7-12,16-21,25-30,34-35,37-41,43,47,49-50,52,56,58-59,61,70H,4-6,13-15,22-24,31-33,36,42,44-46,48,51,53-55,57,60,62-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-34-,40-37-,41-38-,43-39-,50-47-,52-49-,59-56-,61-58-
• InChIKey: KEMIGCKYNDXNLF-WWBZVRIASA-N
• XLogP: 21.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.66
LogP ≤ 5	21.20
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 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The IUPAC name of 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate (CID 165240722) is 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate.

What is the SMILES notation for 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The canonical SMILES for 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The InChIKey is KEMIGCKYNDXNLF-WWBZVRIASA-N. The full InChI is InChI=1S/C73H108O6/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/h7-12,16-21,25-30,34-35,37-41,43,47,49-50,52,56,58-59,61,70H,4-6,13-15,22-24,31-33,36,42,44-46,48,51,53-55,57,60,62-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-34-,40-37-,41-38-,43-39-,50-47-,52-49-,59-56-,61-58-.

What are the key properties of 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate has a molecular weight of 1081.66 g/mol, XLogP of 21.20, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate is sourced from PubChem (CID 165240722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).