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

C57H100O6 — CID 134764282

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

[2-[(E)-heptadec-7-enoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate (PubChem CID 134764282) has the molecular formula C57H100O6 and a molecular weight of 881.42 g/mol. Its IUPAC name is [2-[(E)-heptadec-7-enoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [2-[(E)-heptadec-7-enoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate
• PubChem CID: 134764282
• Molecular Formula: C57H100O6
• Molecular Weight: 881.42 g/mol
• Exact Mass: 880.75
• IUPAC Name: [2-[(E)-heptadec-7-enoyl]oxy-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)CCCCC/C=C/CCCCCCCCC
• InChI: InChI=1S/C57H100O6/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/h27-32,34,36,40,43,54H,4-26,33,35,37-39,41-42,44-53H2,1-3H3/b28-27+,30-29+,34-31+,36-32+,43-40+
• InChIKey: RLZNCWPLQOPMKP-PNKDJUQCSA-N
• XLogP: 17.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.42
LogP ≤ 5	17.65
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-[(E)-heptadec-7-enoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate?

The IUPAC name of [2-[(E)-heptadec-7-enoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate (CID 134764282) is [2-[(E)-heptadec-7-enoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate.

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

The canonical SMILES for [2-[(E)-heptadec-7-enoyl]oxy-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)CCCCC/C=C/CCCCCCCCC.

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

The InChIKey is RLZNCWPLQOPMKP-PNKDJUQCSA-N. The full InChI is InChI=1S/C57H100O6/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/h27-32,34,36,40,43,54H,4-26,33,35,37-39,41-42,44-53H2,1-3H3/b28-27+,30-29+,34-31+,36-32+,43-40+.

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

[2-[(E)-heptadec-7-enoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate has a molecular weight of 881.42 g/mol, XLogP of 17.65, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-heptadec-7-enoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate is sourced from PubChem (CID 134764282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).