[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate

C59H102O6 — CID 134770899

About [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate (PubChem CID 134770899) has the molecular formula C59H102O6 and a molecular weight of 907.46 g/mol. Its IUPAC name is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate
• PubChem CID: 134770899
• Molecular Formula: C59H102O6
• Molecular Weight: 907.46 g/mol
• Exact Mass: 906.77
• IUPAC Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate
• SMILES: CCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCC/C=C/C=C/CCCCC
• InChI: InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h16-17,19-20,22-23,25-26,33,36,42,45,56H,4-15,18,21,24,27-32,34-35,37-41,43-44,46-55H2,1-3H3/b19-16+,20-17+,25-22+,26-23+,36-33+,45-42+
• InChIKey: UMZLRBHJUGZFGU-UTUPUQHISA-N
• XLogP: 18.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.46
LogP ≤ 5	18.21
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] (14E,16E)-docosa-14,16-dienoate?

The IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate (CID 134770899) is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate.

What is the SMILES notation for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

The canonical SMILES for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate is CCCCC/C=C/C=C/CCCCCCCCCCCCC(=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] (14E,16E)-docosa-14,16-dienoate?

The InChIKey is UMZLRBHJUGZFGU-UTUPUQHISA-N. The full InChI is InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h16-17,19-20,22-23,25-26,33,36,42,45,56H,4-15,18,21,24,27-32,34-35,37-41,43-44,46-55H2,1-3H3/b19-16+,20-17+,25-22+,26-23+,36-33+,45-42+.

What are the key properties of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate has a molecular weight of 907.46 g/mol, XLogP of 18.21, 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-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate is sourced from PubChem (CID 134770899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).