[3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate

C52H98O6 — CID 138177088

IUPAC[3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate
SMILESCCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H98O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-29-26-24-22-20-17-14-11-8-5-2/h32,35,49H,4-31,33-34,36-48H2,1-3H3/b35-32-
InChIKeyIIGQJJYANQEZAG-JCUPVDEDSA-N
MW819.35 g/mol
LogP16.59
Rot. Bonds47

About [3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate

[3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate (PubChem CID 138177088) has the molecular formula C52H98O6 and a molecular weight of 819.35 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate.

Molecular Properties

Compound Name[3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate
PubChem CID138177088
Molecular FormulaC52H98O6
Molecular Weight819.35 g/mol
Exact Mass818.74
IUPAC Name[3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate
SMILESCCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H98O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-29-26-24-22-20-17-14-11-8-5-2/h32,35,49H,4-31,33-34,36-48H2,1-3H3/b35-32-
InChIKeyIIGQJJYANQEZAG-JCUPVDEDSA-N
XLogP16.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.35
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 138315781
[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-henicos-9-enoate
CID 138181764
[3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate
CID 138313592
[3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate
CID 138264428
[3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate
CID 138127513
[3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate
CID 138183672
2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate
CID 138181370
[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-henicos-9-enoate
CID 138311685
[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 138210613
[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-octadec-11-enoate
CID 138268068
[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 138165536
[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] pentadecanoate
CID 138198640

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate?
The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate (CID 138177088) is [3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate.
What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate?
The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate is CCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate?
The InChIKey is IIGQJJYANQEZAG-JCUPVDEDSA-N. The full InChI is InChI=1S/C52H98O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-29-26-24-22-20-17-14-11-8-5-2/h32,35,49H,4-31,33-34,36-48H2,1-3H3/b35-32-.
What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate?
[3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate has a molecular weight of 819.35 g/mol, XLogP of 16.59, 47 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-octadecanoyloxypropyl] nonadecanoate is sourced from PubChem (CID 138177088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).