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

C51H96O6 — CID 138313592

IUPAC[3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate
SMILESCCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C51H96O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h31,34,48H,4-30,32-33,35-47H2,1-3H3/b34-31-
InChIKeyZJMSPFRRHRYWSJ-NMSHJFGGSA-N
MW805.32 g/mol
LogP16.20
Rot. Bonds46

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

[3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate (PubChem CID 138313592) has the molecular formula C51H96O6 and a molecular weight of 805.32 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate.

Molecular Properties

Compound Name[3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate
PubChem CID138313592
Molecular FormulaC51H96O6
Molecular Weight805.32 g/mol
Exact Mass804.72
IUPAC Name[3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate
SMILESCCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C51H96O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h31,34,48H,4-30,32-33,35-47H2,1-3H3/b34-31-
InChIKeyZJMSPFRRHRYWSJ-NMSHJFGGSA-N
XLogP16.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.32
LogP ≤ 516.20
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-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-heptadecanoyloxypropyl] nonadecanoate?
The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate (CID 138313592) is [3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate.
What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate?
The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate is CCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate?
The InChIKey is ZJMSPFRRHRYWSJ-NMSHJFGGSA-N. The full InChI is InChI=1S/C51H96O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h31,34,48H,4-30,32-33,35-47H2,1-3H3/b34-31-.
What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate?
[3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate has a molecular weight of 805.32 g/mol, XLogP of 16.20, 46 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-heptadecanoyloxypropyl] nonadecanoate is sourced from PubChem (CID 138313592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).