2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate

C57H98O6 — CID 134717861

About 2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate

2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate (PubChem CID 134717861) has the molecular formula C57H98O6 and a molecular weight of 879.40 g/mol. Its IUPAC name is 2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate
• PubChem CID: 134717861
• Molecular Formula: C57H98O6
• Molecular Weight: 879.40 g/mol
• Exact Mass: 878.74
• IUPAC Name: 2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate
• SMILES: CCCCCCCCCC/C=C\C/C=C\CCC(=O)OCC(COC(=O)CC/C=C\C/C=C\CCCCCCCCCC)OC(=O)CC/C=C\C/C=C\CCCCCCCCCC
• InChI: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h31-36,40-45,54H,4-30,37-39,46-53H2,1-3H3/b34-31-,35-32-,36-33-,43-40-,44-41-,45-42-
• InChIKey: AENKZDZJGNAFQJ-AGIWQJESSA-N
• XLogP: 17.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.40
LogP ≤ 5	17.43
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[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate?

The IUPAC name of 2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate (CID 134717861) is 2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate.

What is the SMILES notation for 2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate?

The canonical SMILES for 2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate is CCCCCCCCCC/C=C\C/C=C\CCC(=O)OCC(COC(=O)CC/C=C\C/C=C\CCCCCCCCCC)OC(=O)CC/C=C\C/C=C\CCCCCCCCCC.

What is the InChIKey of 2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate?

The InChIKey is AENKZDZJGNAFQJ-AGIWQJESSA-N. The full InChI is InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h31-36,40-45,54H,4-30,37-39,46-53H2,1-3H3/b34-31-,35-32-,36-33-,43-40-,44-41-,45-42-.

What are the key properties of 2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate?

2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate has a molecular weight of 879.40 g/mol, XLogP of 17.43, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate is sourced from PubChem (CID 134717861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).