1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C65H102O6 — CID 131762104

About 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 131762104) has the molecular formula C65H102O6 and a molecular weight of 979.52 g/mol. Its IUPAC name is 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 131762104
• Molecular Formula: C65H102O6
• Molecular Weight: 979.52 g/mol
• Exact Mass: 978.77
• IUPAC Name: 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (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)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h7,10,16,19,25-30,32,35-37,39-41,44-46,48-50,53,62H,4-6,8-9,11-15,17-18,20-24,31,33-34,38,42-43,47,51-52,54-61H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,30-27-,35-32-,39-36-,40-37-,44-41-,48-45-,49-46-,53-50-
• InChIKey: WBTOGGRLPHBVAX-BNQPMTHSSA-N
• XLogP: 19.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.52
LogP ≤ 5	19.20
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 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 131762104) is 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (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)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is WBTOGGRLPHBVAX-BNQPMTHSSA-N. The full InChI is InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h7,10,16,19,25-30,32,35-37,39-41,44-46,48-50,53,62H,4-6,8-9,11-15,17-18,20-24,31,33-34,38,42-43,47,51-52,54-61H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,30-27-,35-32-,39-36-,40-37-,44-41-,48-45-,49-46-,53-50-.

What are the key properties of 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 979.52 g/mol, XLogP of 19.20, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 131762104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).