[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate

C45H82O6 — CID 138210613

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate (PubChem CID 138210613) has the molecular formula C45H82O6 and a molecular weight of 719.14 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
• PubChem CID: 138210613
• Molecular Formula: C45H82O6
• Molecular Weight: 719.14 g/mol
• Exact Mass: 718.61
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H82O6/c1-4-7-10-13-16-19-21-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h14,17,25,28,42H,4-13,15-16,18-24,26-27,29-41H2,1-3H3/b17-14-,28-25-
• InChIKey: MIJHADQLCVNXPZ-FDFKTVPKSA-N
• XLogP: 13.64
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.14
LogP ≤ 5	13.64
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)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate (CID 138210613) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

The InChIKey is MIJHADQLCVNXPZ-FDFKTVPKSA-N. The full InChI is InChI=1S/C45H82O6/c1-4-7-10-13-16-19-21-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h14,17,25,28,42H,4-13,15-16,18-24,26-27,29-41H2,1-3H3/b17-14-,28-25-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate has a molecular weight of 719.14 g/mol, XLogP of 13.64, 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)-tetradec-9-enoyl]oxypropyl] hexadecanoate is sourced from PubChem (CID 138210613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).