[2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate

C57H102O6 — CID 134749809

About [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate

[2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate (PubChem CID 134749809) has the molecular formula C57H102O6 and a molecular weight of 883.44 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate
• PubChem CID: 134749809
• Molecular Formula: C57H102O6
• Molecular Weight: 883.44 g/mol
• Exact Mass: 882.77
• IUPAC Name: [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate
• SMILES: CCCCCCCC/C=C/C/C=C/CCC(=O)OCC(COC(=O)CCCCCCC/C=C/C=C/CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H102O6/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/h27-31,34,40,43,54H,4-26,32-33,35-39,41-42,44-53H2,1-3H3/b28-27+,30-29+,34-31+,43-40+
• InChIKey: MKRGOLQOSDBKFY-XHXXPGKRSA-N
• XLogP: 17.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.44
LogP ≤ 5	17.87
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-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate (CID 134749809) is [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate is CCCCCCCC/C=C/C/C=C/CCC(=O)OCC(COC(=O)CCCCCCC/C=C/C=C/CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate?

The InChIKey is MKRGOLQOSDBKFY-XHXXPGKRSA-N. The full InChI is InChI=1S/C57H102O6/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/h27-31,34,40,43,54H,4-26,32-33,35-39,41-42,44-53H2,1-3H3/b28-27+,30-29+,34-31+,43-40+.

What are the key properties of [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate?

[2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate has a molecular weight of 883.44 g/mol, XLogP of 17.87, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate is sourced from PubChem (CID 134749809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).