[2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate

C57H98O6 — CID 134760752

About [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate

[2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate (PubChem CID 134760752) has the molecular formula C57H98O6 and a molecular weight of 879.40 g/mol. Its IUPAC name is [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate.

Molecular Properties

• Compound Name: [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate
• PubChem CID: 134760752
• Molecular Formula: C57H98O6
• Molecular Weight: 879.40 g/mol
• Exact Mass: 878.74
• IUPAC Name: [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29-32,34,40,43,54H,4-7,9-10,12-16,18-19,21-25,27-28,33,35-39,41-42,44-53H2,1-3H3/b11-8+,20-17+,30-29+,32-26+,34-31+,43-40+
• InChIKey: QGSYXKGYABHPBF-PVLDNEFDSA-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-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate?

The IUPAC name of [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate (CID 134760752) is [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate.

What is the SMILES notation for [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate?

The canonical SMILES for [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate is CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCCCCC.

What is the InChIKey of [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate?

The InChIKey is QGSYXKGYABHPBF-PVLDNEFDSA-N. The full InChI is InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29-32,34,40,43,54H,4-7,9-10,12-16,18-19,21-25,27-28,33,35-39,41-42,44-53H2,1-3H3/b11-8+,20-17+,30-29+,32-26+,34-31+,43-40+.

What are the key properties of [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate?

[2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate 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-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-henicos-9-enoate is sourced from PubChem (CID 134760752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).