2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate

C41H68O6 — CID 138225514

About 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate

2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate (PubChem CID 138225514) has the molecular formula C41H68O6 and a molecular weight of 656.99 g/mol. Its IUPAC name is 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate
• PubChem CID: 138225514
• Molecular Formula: C41H68O6
• Molecular Weight: 656.99 g/mol
• Exact Mass: 656.50
• IUPAC Name: 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCC/C=C\CCCCCC
• InChI: InChI=1S/C41H68O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h7,10,16,19,21-26,38H,4-6,8-9,11-15,17-18,20,27-37H2,1-3H3/b10-7-,19-16-,24-21-,25-23-,26-22-
• InChIKey: OCSJPKBCKWQJHR-HYCRLRNOSA-N
• XLogP: 11.41
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.99
LogP ≤ 5	11.41
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 (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate?

The IUPAC name of 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate (CID 138225514) is 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate.

What is the SMILES notation for 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate?

The canonical SMILES for 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate is CC/C=C\C/C=C\C/C=C\CCCC(=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 (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate?

The InChIKey is OCSJPKBCKWQJHR-HYCRLRNOSA-N. The full InChI is InChI=1S/C41H68O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h7,10,16,19,21-26,38H,4-6,8-9,11-15,17-18,20,27-37H2,1-3H3/b10-7-,19-16-,24-21-,25-23-,26-22-.

What are the key properties of 2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate?

2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate has a molecular weight of 656.99 g/mol, XLogP of 11.41, 32 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 (5Z,8Z,11Z)-tetradeca-5,8,11-trienoate is sourced from PubChem (CID 138225514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).