[3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C58H98O6 — CID 138298002

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 138298002) has the molecular formula C58H98O6 and a molecular weight of 891.42 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 138298002
• Molecular Formula: C58H98O6
• Molecular Weight: 891.42 g/mol
• Exact Mass: 890.74
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC
• InChI: InChI=1S/C58H98O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,22-26,28,30,33,38,41,55H,4-6,8-9,11-15,17-18,20-21,27,29,31-32,34-37,39-40,42-54H2,1-3H3/b10-7-,19-16-,24-22-,25-23-,28-26-,33-30-,41-38-
• InChIKey: XMYXFYQCQOOVNJ-ARSFOVBASA-N
• XLogP: 17.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.42
LogP ≤ 5	17.59
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-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 138298002) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC.

What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is XMYXFYQCQOOVNJ-ARSFOVBASA-N. The full InChI is InChI=1S/C58H98O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,22-26,28,30,33,38,41,55H,4-6,8-9,11-15,17-18,20-21,27,29,31-32,34-37,39-40,42-54H2,1-3H3/b10-7-,19-16-,24-22-,25-23-,28-26-,33-30-,41-38-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 891.42 g/mol, XLogP of 17.59, 47 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-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 138298002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).