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

C49H92O6 — CID 138264428

IUPAC[3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate
SMILESCCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C49H92O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-22-20-17-14-11-8-5-2/h29,32,46H,4-28,30-31,33-45H2,1-3H3/b32-29-
InChIKeySSVWRAGTYYGHJJ-OVXWJCGASA-N
MW777.27 g/mol
LogP15.42
Rot. Bonds44

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

[3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate (PubChem CID 138264428) has the molecular formula C49H92O6 and a molecular weight of 777.27 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate.

Molecular Properties

Compound Name[3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate
PubChem CID138264428
Molecular FormulaC49H92O6
Molecular Weight777.27 g/mol
Exact Mass776.69
IUPAC Name[3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate
SMILESCCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C49H92O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-22-20-17-14-11-8-5-2/h29,32,46H,4-28,30-31,33-45H2,1-3H3/b32-29-
InChIKeySSVWRAGTYYGHJJ-OVXWJCGASA-N
XLogP15.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.27
LogP ≤ 515.42
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-octadecanoyloxypropyl] nonadecanoate
CID 138177088
[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-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)-tridec-8-enoyl]oxypropyl] pentadecanoate
CID 138198640
[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 138165536

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate?
The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate (CID 138264428) is [3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate.
What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate?
The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate is CCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate?
The InChIKey is SSVWRAGTYYGHJJ-OVXWJCGASA-N. The full InChI is InChI=1S/C49H92O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-22-20-17-14-11-8-5-2/h29,32,46H,4-28,30-31,33-45H2,1-3H3/b32-29-.
What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate?
[3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate has a molecular weight of 777.27 g/mol, XLogP of 15.42, 44 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-pentadecanoyloxypropyl] nonadecanoate is sourced from PubChem (CID 138264428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).