[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] pentadecanoate

C43H78O6 — CID 138198640

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

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] pentadecanoate (PubChem CID 138198640) has the molecular formula C43H78O6 and a molecular weight of 691.09 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] pentadecanoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] pentadecanoate
• PubChem CID: 138198640
• Molecular Formula: C43H78O6
• Molecular Weight: 691.09 g/mol
• Exact Mass: 690.58
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] pentadecanoate
• SMILES: CCCC/C=C\CCCCCCC(=O)OC(COC(=O)CCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C43H78O6/c1-4-7-10-13-16-19-21-22-25-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-24-20-17-14-11-8-5-2/h14,17,23,26,40H,4-13,15-16,18-22,24-25,27-39H2,1-3H3/b17-14-,26-23-
• InChIKey: KXEAAMVHAGWYHY-OEIGHXOUSA-N
• XLogP: 12.86
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.09
LogP ≤ 5	12.86
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] pentadecanoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] pentadecanoate (CID 138198640) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] pentadecanoate.

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

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

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

The InChIKey is KXEAAMVHAGWYHY-OEIGHXOUSA-N. The full InChI is InChI=1S/C43H78O6/c1-4-7-10-13-16-19-21-22-25-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-24-20-17-14-11-8-5-2/h14,17,23,26,40H,4-13,15-16,18-22,24-25,27-39H2,1-3H3/b17-14-,26-23-.

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

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] pentadecanoate has a molecular weight of 691.09 g/mol, XLogP of 12.86, 37 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] pentadecanoate is sourced from PubChem (CID 138198640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).