diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate

C22H38O4 — CID 87602928

IUPACdiethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/CCCCCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H38O4/c1-5-9-10-11-12-13-14-15-16-17-19-22(18-6-2,20(23)25-7-3)21(24)26-8-4/h6,16-17H,2,5,7-15,18-19H2,1,3-4H3/b17-16+
InChIKeyZIZYABHAPNLIAV-WUKNDPDISA-N
MW366.54 g/mol
LogP5.76
Rot. Bonds16

About diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate

diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 87602928) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID87602928
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Namediethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/CCCCCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H38O4/c1-5-9-10-11-12-13-14-15-16-17-19-22(18-6-2,20(23)25-7-3)21(24)26-8-4/h6,16-17H,2,5,7-15,18-19H2,1,3-4H3/b17-16+
InChIKeyZIZYABHAPNLIAV-WUKNDPDISA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate (CID 87602928) is diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/CCCCCCCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is ZIZYABHAPNLIAV-WUKNDPDISA-N. The full InChI is InChI=1S/C22H38O4/c1-5-9-10-11-12-13-14-15-16-17-19-22(18-6-2,20(23)25-7-3)21(24)26-8-4/h6,16-17H,2,5,7-15,18-19H2,1,3-4H3/b17-16+.
What are the key properties of diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 366.54 g/mol, XLogP of 5.76, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-dodec-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 87602928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).