2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C66H102O6 — CID 138262372

About 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138262372) has the molecular formula C66H102O6 and a molecular weight of 991.54 g/mol. Its IUPAC name is 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138262372
• Molecular Formula: C66H102O6
• Molecular Weight: 991.54 g/mol
• Exact Mass: 990.77
• IUPAC Name: 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC
• InChI: InChI=1S/C66H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h10,12-13,15-16,18-19,21-39,63H,4-9,11,14,17,20,40-62H2,1-3H3/b13-10-,15-12-,19-16-,21-18-,25-22-,26-23-,27-24-,31-28-,32-29-,33-30-,37-34-,38-35-,39-36-
• InChIKey: SMQMLJFFWUQPDE-WXQZWBLKSA-N
• XLogP: 19.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.54
LogP ≤ 5	19.37
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138262372) is 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC.

What is the InChIKey of 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is SMQMLJFFWUQPDE-WXQZWBLKSA-N. The full InChI is InChI=1S/C66H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h10,12-13,15-16,18-19,21-39,63H,4-9,11,14,17,20,40-62H2,1-3H3/b13-10-,15-12-,19-16-,21-18-,25-22-,26-23-,27-24-,31-28-,32-29-,33-30-,37-34-,38-35-,39-36-.

What are the key properties of 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 991.54 g/mol, XLogP of 19.37, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy]propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138262372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).