[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C53H94O6 — CID 138202726

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138202726) has the molecular formula C53H94O6 and a molecular weight of 827.33 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138202726
• Molecular Formula: C53H94O6
• Molecular Weight: 827.33 g/mol
• Exact Mass: 826.71
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C53H94O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h16,19-20,22-23,25,33,36,50H,4-15,17-18,21,24,26-32,34-35,37-49H2,1-3H3/b19-16-,22-20-,25-23-,36-33-
• InChIKey: LJTSCNDXNMDJAW-GHWUJELFSA-N
• XLogP: 16.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.33
LogP ≤ 5	16.31
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 [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138202726) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is LJTSCNDXNMDJAW-GHWUJELFSA-N. The full InChI is InChI=1S/C53H94O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h16,19-20,22-23,25,33,36,50H,4-15,17-18,21,24,26-32,34-35,37-49H2,1-3H3/b19-16-,22-20-,25-23-,36-33-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 827.33 g/mol, XLogP of 16.31, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138202726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).