[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate

C49H88O6 — CID 138311685

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate (PubChem CID 138311685) has the molecular formula C49H88O6 and a molecular weight of 773.24 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate
• PubChem CID: 138311685
• Molecular Formula: C49H88O6
• Molecular Weight: 773.24 g/mol
• Exact Mass: 772.66
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate
• SMILES: CCCC/C=C\CCCCCCC(=O)OC(COC(=O)CCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C49H88O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-30-20-17-14-11-8-5-2/h14,17,25-26,29,32,46H,4-13,15-16,18-24,27-28,30-31,33-45H2,1-3H3/b17-14-,26-25-,32-29-
• InChIKey: ZDMNVSOBYUXATC-WMAKXGKQSA-N
• XLogP: 14.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.24
LogP ≤ 5	14.98
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)-henicos-9-enoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate (CID 138311685) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate is CCCC/C=C\CCCCCCC(=O)OC(COC(=O)CCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate?

The InChIKey is ZDMNVSOBYUXATC-WMAKXGKQSA-N. The full InChI is InChI=1S/C49H88O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-30-20-17-14-11-8-5-2/h14,17,25-26,29,32,46H,4-13,15-16,18-24,27-28,30-31,33-45H2,1-3H3/b17-14-,26-25-,32-29-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate has a molecular weight of 773.24 g/mol, XLogP of 14.98, 42 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)-henicos-9-enoate is sourced from PubChem (CID 138311685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).