[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate

C58H96O6 — CID 134772174

About [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate (PubChem CID 134772174) has the molecular formula C58H96O6 and a molecular weight of 889.40 g/mol. Its IUPAC name is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 134772174
• Molecular Formula: C58H96O6
• Molecular Weight: 889.40 g/mol
• Exact Mass: 888.72
• IUPAC Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
• SMILES: CCCCC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCC/C=C/C=C/CCCCC
• InChI: InChI=1S/C58H96O6/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/h16-17,19-20,22-23,25-29,31-32,35,41,44,55H,4-15,18,21,24,30,33-34,36-40,42-43,45-54H2,1-3H3/b19-16+,20-17+,25-22+,26-23+,28-27+,31-29+,35-32+,44-41+
• InChIKey: UYSPABQLOYNWQQ-WMJBTNQKSA-N
• XLogP: 17.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.40
LogP ≤ 5	17.37
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-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate (CID 134772174) is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate is CCCCC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCC/C=C/C=C/CCCCC.

What is the InChIKey of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is UYSPABQLOYNWQQ-WMJBTNQKSA-N. The full InChI is InChI=1S/C58H96O6/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/h16-17,19-20,22-23,25-29,31-32,35,41,44,55H,4-15,18,21,24,30,33-34,36-40,42-43,45-54H2,1-3H3/b19-16+,20-17+,25-22+,26-23+,28-27+,31-29+,35-32+,44-41+.

What are the key properties of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 889.40 g/mol, XLogP of 17.37, 46 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-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 134772174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).