2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate

C45H80O6 — CID 138181370

About 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate

2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate (PubChem CID 138181370) has the molecular formula C45H80O6 and a molecular weight of 717.13 g/mol. Its IUPAC name is 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate
• PubChem CID: 138181370
• Molecular Formula: C45H80O6
• Molecular Weight: 717.13 g/mol
• Exact Mass: 716.60
• IUPAC Name: 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCC/C=C\CCCCCC
• InChI: InChI=1S/C45H80O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h19-20,25-26,28,30,42H,4-18,21-24,27,29,31-41H2,1-3H3/b20-19-,28-25-,30-26-
• InChIKey: IVGJJQCCGAHTKD-GDBNSBQMSA-N
• XLogP: 13.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.13
LogP ≤ 5	13.42
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 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate?

The IUPAC name of 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate (CID 138181370) is 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate.

What is the SMILES notation for 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate?

The canonical SMILES for 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCC/C=C\CCCCCC.

What is the InChIKey of 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate?

The InChIKey is IVGJJQCCGAHTKD-GDBNSBQMSA-N. The full InChI is InChI=1S/C45H80O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h19-20,25-26,28,30,42H,4-18,21-24,27,29,31-41H2,1-3H3/b20-19-,28-25-,30-26-.

What are the key properties of 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate?

2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate has a molecular weight of 717.13 g/mol, XLogP of 13.42, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate is sourced from PubChem (CID 138181370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).