[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate

C57H98O6 — CID 134782607

About [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate (PubChem CID 134782607) has the molecular formula C57H98O6 and a molecular weight of 879.40 g/mol. Its IUPAC name is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
• PubChem CID: 134782607
• Molecular Formula: C57H98O6
• Molecular Weight: 879.40 g/mol
• Exact Mass: 878.74
• IUPAC Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C/C=C/CCCCCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(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)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,23,25-27,31,34,40,43,54H,4-15,18,21-22,24,28-30,32-33,35-39,41-42,44-53H2,1-3H3/b19-16+,20-17+,26-23+,27-25+,34-31+,43-40+
• InChIKey: YTWUJGFMNHOVDP-RYLWKBNKSA-N
• XLogP: 17.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.40
LogP ≤ 5	17.43
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] (11E,14E)-icosa-11,14-dienoate?

The IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate (CID 134782607) is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate.

What is the SMILES notation for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

The canonical SMILES for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate is CCCCC/C=C/C=C/CCCCCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCCCCCCCC/C=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] (11E,14E)-icosa-11,14-dienoate?

The InChIKey is YTWUJGFMNHOVDP-RYLWKBNKSA-N. The full InChI is InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(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)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,23,25-27,31,34,40,43,54H,4-15,18,21-22,24,28-30,32-33,35-39,41-42,44-53H2,1-3H3/b19-16+,20-17+,26-23+,27-25+,34-31+,43-40+.

What are the key properties of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate has a molecular weight of 879.40 g/mol, XLogP of 17.43, 47 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] (11E,14E)-icosa-11,14-dienoate is sourced from PubChem (CID 134782607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).