[3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C53H80O6 — CID 138254802

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138254802) has the molecular formula C53H80O6 and a molecular weight of 813.22 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138254802
• Molecular Formula: C53H80O6
• Molecular Weight: 813.22 g/mol
• Exact Mass: 812.60
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\CCCCCC
• InChI: InChI=1S/C53H80O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,22-24,26-27,29-33,36-37,40,50H,4-6,9,12-13,15,18,21,25,28,34-35,38-39,41-49H2,1-3H3/b10-7-,11-8-,17-14-,19-16-,22-20-,24-23-,27-26-,31-30-,32-29-,36-33-,40-37-
• InChIKey: RPMJZGWDPOSBSX-QPZZWNRQSA-N
• XLogP: 14.74
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.22
LogP ≤ 5	14.74
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-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138254802) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C=C/C=C\C=C/CCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\CCCCCC.

What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is RPMJZGWDPOSBSX-QPZZWNRQSA-N. The full InChI is InChI=1S/C53H80O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,22-24,26-27,29-33,36-37,40,50H,4-6,9,12-13,15,18,21,25,28,34-35,38-39,41-49H2,1-3H3/b10-7-,11-8-,17-14-,19-16-,22-20-,24-23-,27-26-,31-30-,32-29-,36-33-,40-37-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 813.22 g/mol, XLogP of 14.74, 38 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-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138254802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).