[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate

C46H82O6 — CID 138268068

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate (PubChem CID 138268068) has the molecular formula C46H82O6 and a molecular weight of 731.16 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate
• PubChem CID: 138268068
• Molecular Formula: C46H82O6
• Molecular Weight: 731.16 g/mol
• Exact Mass: 730.61
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate
• SMILES: CCCC/C=C\CCCCCCC(=O)OC(COC(=O)CCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C46H82O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h14,17,19,21,26,29,43H,4-13,15-16,18,20,22-25,27-28,30-42H2,1-3H3/b17-14-,21-19-,29-26-
• InChIKey: TXXMCBQLKXKMNO-VFAPMJOOSA-N
• XLogP: 13.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.16
LogP ≤ 5	13.81
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)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate (CID 138268068) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate is CCCC/C=C\CCCCCCC(=O)OC(COC(=O)CCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The InChIKey is TXXMCBQLKXKMNO-VFAPMJOOSA-N. The full InChI is InChI=1S/C46H82O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h14,17,19,21,26,29,43H,4-13,15-16,18,20,22-25,27-28,30-42H2,1-3H3/b17-14-,21-19-,29-26-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate has a molecular weight of 731.16 g/mol, XLogP of 13.81, 39 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)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate is sourced from PubChem (CID 138268068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).