2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate

C65H110O6 — CID 138241893

About 2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate

2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138241893) has the molecular formula C65H110O6 and a molecular weight of 987.59 g/mol. Its IUPAC name is 2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138241893
• Molecular Formula: C65H110O6
• Molecular Weight: 987.59 g/mol
• Exact Mass: 986.83
• IUPAC Name: 2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C65H110O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,22,25-27,29-30,36,38-39,41,45,47-48,50,62H,4-15,17-18,20-21,23-24,28,31-35,37,40,42-44,46,49,51-61H2,1-3H3/b19-16-,25-22-,29-26-,30-27-,39-36-,41-38-,48-45-,50-47-
• InChIKey: QBGGOFCFOGUUCZ-QJMSTIQBSA-N
• XLogP: 20.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.59
LogP ≤ 5	20.10
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of 2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate (CID 138241893) is 2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for 2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for 2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of 2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is QBGGOFCFOGUUCZ-QJMSTIQBSA-N. The full InChI is InChI=1S/C65H110O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,22,25-27,29-30,36,38-39,41,45,47-48,50,62H,4-15,17-18,20-21,23-24,28,31-35,37,40,42-44,46,49,51-61H2,1-3H3/b19-16-,25-22-,29-26-,30-27-,39-36-,41-38-,48-45-,50-47-.

What are the key properties of 2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate?

2,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 987.59 g/mol, XLogP of 20.10, 53 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)-icosa-5,8,11-trienoyl]oxy]propyl (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138241893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).