[2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate

C55H92O6 — CID 134727261

About [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate

[2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate (PubChem CID 134727261) has the molecular formula C55H92O6 and a molecular weight of 849.33 g/mol. Its IUPAC name is [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate
• PubChem CID: 134727261
• Molecular Formula: C55H92O6
• Molecular Weight: 849.33 g/mol
• Exact Mass: 848.69
• IUPAC Name: [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-25-27-28-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25,27,29,32,38,41,52H,4-6,9,12-15,18,21-24,26,28,30-31,33-37,39-40,42-51H2,1-3H3/b10-7+,11-8+,19-16+,20-17+,27-25+,32-29+,41-38+
• InChIKey: DMWDXTAEEQLGDA-GQRZAHFLSA-N
• XLogP: 16.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.33
LogP ≤ 5	16.42
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate?

The IUPAC name of [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate (CID 134727261) is [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate.

What is the SMILES notation for [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate?

The canonical SMILES for [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate?

The InChIKey is DMWDXTAEEQLGDA-GQRZAHFLSA-N. The full InChI is InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-25-27-28-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25,27,29,32,38,41,52H,4-6,9,12-15,18,21-24,26,28,30-31,33-37,39-40,42-51H2,1-3H3/b10-7+,11-8+,19-16+,20-17+,27-25+,32-29+,41-38+.

What are the key properties of [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate?

[2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate has a molecular weight of 849.33 g/mol, XLogP of 16.42, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (10E,13E,16E)-nonadeca-10,13,16-trienoate is sourced from PubChem (CID 134727261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).