1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate

C12H22O6 — CID 54007656

IUPAC1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
SMILESCCCC(C)(C)OOC(=O)C(=O)OOC(C)(C)C
InChIInChI=1S/C12H22O6/c1-7-8-12(5,6)18-16-10(14)9(13)15-17-11(2,3)4/h7-8H2,1-6H3
InChIKeyKQARHZMSALTVCL-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.31
Rot. Bonds5

About 1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate

1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate (PubChem CID 54007656) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
PubChem CID54007656
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
SMILESCCCC(C)(C)OOC(=O)C(=O)OOC(C)(C)C
InChIInChI=1S/C12H22O6/c1-7-8-12(5,6)18-16-10(14)9(13)15-17-11(2,3)4/h7-8H2,1-6H3
InChIKeyKQARHZMSALTVCL-UHFFFAOYSA-N
XLogP2.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592
2-[2-(2-methylpentan-2-ylperoxy)-2-oxoethoxy]acetic acid
CID 154381228
2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate
CID 18939188
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate
CID 102394219
2-methylhexan-2-yloxy hydrogen carbonate
CID 87195122
tert-butyl (E)-2-propylpent-2-eneperoxoate
CID 131877936
[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate
CID 90779876
tert-butyl ethaneperoxoate;hexane
CID 175444597
ditert-butyl 2-methyl-2-pentylpropanediperoxoate
CID 101280574
2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate
CID 139746819
tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate?
The IUPAC name of 1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate (CID 54007656) is 1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate?
The canonical SMILES for 1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate is CCCC(C)(C)OOC(=O)C(=O)OOC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate?
The InChIKey is KQARHZMSALTVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-7-8-12(5,6)18-16-10(14)9(13)15-17-11(2,3)4/h7-8H2,1-6H3.
What are the key properties of 1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate?
1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate has a molecular weight of 262.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate is sourced from PubChem (CID 54007656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).