[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate

C60H102O6 — CID 134783493

About [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate (PubChem CID 134783493) has the molecular formula C60H102O6 and a molecular weight of 919.47 g/mol. Its IUPAC name is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate
• PubChem CID: 134783493
• Molecular Formula: C60H102O6
• Molecular Weight: 919.47 g/mol
• Exact Mass: 918.77
• IUPAC Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC
• InChI: InChI=1S/C60H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,22,25-29,31-32,34,37,43,46,57H,4-16,18-19,21,23-24,30,33,35-36,38-42,44-45,47-56H2,1-3H3/b20-17+,25-22+,28-26+,29-27+,32-31+,37-34+,46-43+
• InChIKey: ZBSIRKGDXMXGNQ-OUJIIBBMSA-N
• XLogP: 18.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.47
LogP ≤ 5	18.37
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-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate (CID 134783493) is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The canonical SMILES for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC.

What is the InChIKey of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The InChIKey is ZBSIRKGDXMXGNQ-OUJIIBBMSA-N. The full InChI is InChI=1S/C60H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,22,25-29,31-32,34,37,43,46,57H,4-16,18-19,21,23-24,30,33,35-36,38-42,44-45,47-56H2,1-3H3/b20-17+,25-22+,28-26+,29-27+,32-31+,37-34+,46-43+.

What are the key properties of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate has a molecular weight of 919.47 g/mol, XLogP of 18.37, 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-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 134783493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).