2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C69H110O6 — CID 165240809

About 2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 165240809) has the molecular formula C69H110O6 and a molecular weight of 1035.63 g/mol. Its IUPAC name is 2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 165240809
• Molecular Formula: C69H110O6
• Molecular Weight: 1035.63 g/mol
• Exact Mass: 1034.83
• IUPAC Name: 2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C69H110O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-38-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,40,42-43,45,66H,4-6,13-15,22-24,31,34-39,41,44,46-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,43-40-,45-42-
• InChIKey: KEWIWGOYGUDBRU-KRSXLRRSSA-N
• XLogP: 20.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.63
LogP ≤ 5	20.76
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[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of 2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 165240809) is 2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for 2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for 2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is KEWIWGOYGUDBRU-KRSXLRRSSA-N. The full InChI is InChI=1S/C69H110O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-38-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,40,42-43,45,66H,4-6,13-15,22-24,31,34-39,41,44,46-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,43-40-,45-42-.

What are the key properties of 2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 1035.63 g/mol, XLogP of 20.76, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 165240809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).