[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate

C47H74O6 — CID 138268907

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate (PubChem CID 138268907) has the molecular formula C47H74O6 and a molecular weight of 735.10 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 138268907
• Molecular Formula: C47H74O6
• Molecular Weight: 735.10 g/mol
• Exact Mass: 734.55
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C47H74O6/c1-4-7-10-13-16-19-21-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h7-8,10-11,13,16-17,19-23,27,29-30,32,44H,4-6,9,12,14-15,18,24-26,28,31,33-43H2,1-3H3/b10-7-,11-8-,16-13-,20-17-,21-19-,23-22-,30-27-,32-29-
• InChIKey: UAPSDWUDNCEMIP-WNJBFUGQSA-N
• XLogP: 13.08
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.10
LogP ≤ 5	13.08
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-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate (CID 138268907) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is UAPSDWUDNCEMIP-WNJBFUGQSA-N. The full InChI is InChI=1S/C47H74O6/c1-4-7-10-13-16-19-21-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h7-8,10-11,13,16-17,19-23,27,29-30,32,44H,4-6,9,12,14-15,18,24-26,28,31,33-43H2,1-3H3/b10-7-,11-8-,16-13-,20-17-,21-19-,23-22-,30-27-,32-29-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 735.10 g/mol, XLogP of 13.08, 35 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-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 138268907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).