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

C60H104O6 — CID 134732976

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

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate (PubChem CID 134732976) has the molecular formula C60H104O6 and a molecular weight of 921.49 g/mol. Its IUPAC name is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate
• PubChem CID: 134732976
• Molecular Formula: C60H104O6
• Molecular Weight: 921.49 g/mol
• Exact Mass: 920.78
• IUPAC Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate
• 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/CCCCCCCCC
• InChI: InChI=1S/C60H104O6/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/h17,20,26-29,31-32,34,37,43,46,57H,4-16,18-19,21-25,30,33,35-36,38-42,44-45,47-56H2,1-3H3/b20-17+,28-26+,29-27+,32-31+,37-34+,46-43+
• InChIKey: GMXDAKIVFCYEKX-YOXWLQRRSA-N
• XLogP: 18.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.49
LogP ≤ 5	18.60
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)-henicosa-9,11-dienoate?

The IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate (CID 134732976) is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate.

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

The canonical SMILES for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate 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/CCCCCCCCC.

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

The InChIKey is GMXDAKIVFCYEKX-YOXWLQRRSA-N. The full InChI is InChI=1S/C60H104O6/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/h17,20,26-29,31-32,34,37,43,46,57H,4-16,18-19,21-25,30,33,35-36,38-42,44-45,47-56H2,1-3H3/b20-17+,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)-henicosa-9,11-dienoate?

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (9E,11E)-henicosa-9,11-dienoate has a molecular weight of 921.49 g/mol, XLogP of 18.60, 50 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)-henicosa-9,11-dienoate is sourced from PubChem (CID 134732976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).