diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate

C14H24O6 — CID 46895892

IUPACdiethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate
SMILESC=CCC(OOC(C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O6/c1-7-10-14(11(15)17-8-2,12(16)18-9-3)20-19-13(4,5)6/h7H,1,8-10H2,2-6H3
InChIKeyCKGYISNWGRTBCH-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.17
Rot. Bonds8

About diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate

diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate (PubChem CID 46895892) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate
PubChem CID46895892
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namediethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate
SMILESC=CCC(OOC(C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O6/c1-7-10-14(11(15)17-8-2,12(16)18-9-3)20-19-13(4,5)6/h7H,1,8-10H2,2-6H3
InChIKeyCKGYISNWGRTBCH-UHFFFAOYSA-N
XLogP2.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate (CID 46895892) is diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate is C=CCC(OOC(C)(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate?
The InChIKey is CKGYISNWGRTBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-7-10-14(11(15)17-8-2,12(16)18-9-3)20-19-13(4,5)6/h7H,1,8-10H2,2-6H3.
What are the key properties of diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate?
diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate has a molecular weight of 288.34 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate is sourced from PubChem (CID 46895892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).