2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C53H78O6 — CID 138237828

About 2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138237828) has the molecular formula C53H78O6 and a molecular weight of 811.20 g/mol. Its IUPAC name is 2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138237828
• Molecular Formula: C53H78O6
• Molecular Weight: 811.20 g/mol
• Exact Mass: 810.58
• IUPAC Name: 2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• 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)CCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C53H78O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h7-12,16-21,23-24,26-27,29,32-33,35-38,40,50H,4-6,13-15,22,25,28,30-31,34,39,41-49H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,24-23-,27-26-,32-29-,36-33-,38-35-,40-37-
• InChIKey: POXHCVJMJLMNRX-NZENNIGZSA-N
• XLogP: 14.52
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.20
LogP ≤ 5	14.52
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[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of 2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138237828) is 2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for 2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for 2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate 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)CCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is POXHCVJMJLMNRX-NZENNIGZSA-N. The full InChI is InChI=1S/C53H78O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h7-12,16-21,23-24,26-27,29,32-33,35-38,40,50H,4-6,13-15,22,25,28,30-31,34,39,41-49H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,24-23-,27-26-,32-29-,36-33-,38-35-,40-37-.

What are the key properties of 2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 811.20 g/mol, XLogP of 14.52, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138237828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).