[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate

C58H102O6 — CID 134734639

About [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate (PubChem CID 134734639) has the molecular formula C58H102O6 and a molecular weight of 895.45 g/mol. Its IUPAC name is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate
• PubChem CID: 134734639
• Molecular Formula: C58H102O6
• Molecular Weight: 895.45 g/mol
• Exact Mass: 894.77
• IUPAC Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate
• SMILES: CCCCCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h22,25,27-29,31-32,35,41,44,55H,4-21,23-24,26,30,33-34,36-40,42-43,45-54H2,1-3H3/b25-22+,28-27+,31-29+,35-32+,44-41+
• InChIKey: HCXFAKBWQQYQGV-BKPUWUGLSA-N
• XLogP: 18.04
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.45
LogP ≤ 5	18.04
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 [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate (CID 134734639) is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The canonical SMILES for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate is CCCCCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The InChIKey is HCXFAKBWQQYQGV-BKPUWUGLSA-N. The full InChI is InChI=1S/C58H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h22,25,27-29,31-32,35,41,44,55H,4-21,23-24,26,30,33-34,36-40,42-43,45-54H2,1-3H3/b25-22+,28-27+,31-29+,35-32+,44-41+.

What are the key properties of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate has a molecular weight of 895.45 g/mol, XLogP of 18.04, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-octadecanoyloxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 134734639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).