[3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate

C44H82O6 — CID 138183672

IUPAC[3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate
SMILESCCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C44H82O6/c1-4-7-10-13-16-19-21-22-23-26-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-18-15-12-9-6-3)50-44(47)38-35-32-29-25-20-17-14-11-8-5-2/h24,27,41H,4-23,25-26,28-40H2,1-3H3/b27-24-
InChIKeyJCMLUDIZRPTZDI-PNHLSOANSA-N
MW707.13 g/mol
LogP13.47
Rot. Bonds39

About [3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate

[3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate (PubChem CID 138183672) has the molecular formula C44H82O6 and a molecular weight of 707.13 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate
PubChem CID138183672
Molecular FormulaC44H82O6
Molecular Weight707.13 g/mol
Exact Mass706.61
IUPAC Name[3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate
SMILESCCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C44H82O6/c1-4-7-10-13-16-19-21-22-23-26-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-18-15-12-9-6-3)50-44(47)38-35-32-29-25-20-17-14-11-8-5-2/h24,27,41H,4-23,25-26,28-40H2,1-3H3/b27-24-
InChIKeyJCMLUDIZRPTZDI-PNHLSOANSA-N
XLogP13.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.13
LogP ≤ 513.47
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'}

Analyze [3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-pentadecanoyloxypropyl] nonadecanoate
CID 138264428
[3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate
CID 138127513
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-tridecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate (CID 138183672) is [3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate is CCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate?
The InChIKey is JCMLUDIZRPTZDI-PNHLSOANSA-N. The full InChI is InChI=1S/C44H82O6/c1-4-7-10-13-16-19-21-22-23-26-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-18-15-12-9-6-3)50-44(47)38-35-32-29-25-20-17-14-11-8-5-2/h24,27,41H,4-23,25-26,28-40H2,1-3H3/b27-24-.
What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate?
[3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate has a molecular weight of 707.13 g/mol, XLogP of 13.47, 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-tridecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 138183672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).