propan-2-yl 2,2-dimethylpropaneperoxoate

C8H16O3 — CID 54308386

IUPACpropan-2-yl 2,2-dimethylpropaneperoxoate
SMILESCC(C)OOC(=O)C(C)(C)C
InChIInChI=1S/C8H16O3/c1-6(2)10-11-7(9)8(3,4)5/h6H,1-5H3
InChIKeySJDLBGRYEFOAJJ-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.92
Rot. Bonds2

About propan-2-yl 2,2-dimethylpropaneperoxoate

propan-2-yl 2,2-dimethylpropaneperoxoate (PubChem CID 54308386) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is propan-2-yl 2,2-dimethylpropaneperoxoate.

Molecular Properties

Compound Namepropan-2-yl 2,2-dimethylpropaneperoxoate
PubChem CID54308386
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namepropan-2-yl 2,2-dimethylpropaneperoxoate
SMILESCC(C)OOC(=O)C(C)(C)C
InChIInChI=1S/C8H16O3/c1-6(2)10-11-7(9)8(3,4)5/h6H,1-5H3
InChIKeySJDLBGRYEFOAJJ-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-propan-2-ylperoxyacetic acid
CID 151938347
propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate
CID 87227963
bis(propan-2-yl 2-methylpropaneperoxoate);zirconium
CID 88861451
(4-hydroxy-2-methylpentan-2-yl) 2,2-dimethylpropaneperoxoate
CID 54143217
carbonic acid;2-propan-2-ylperoxypropane
CID 87099800
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane
CID 90170180
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
2-chloropropanoyl 2,2-dimethylpropanoate
CID 87115965
2,2-dimethylpropanoylperoxyperoxy 2,2,4,4-tetramethylpentaneperoxoate
CID 91049611
propan-2-yl 2-acetamidoethaneperoxoate
CID 160931805
1-oxopropan-2-yl 2,2-dimethylpropanoate
CID 87537011

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2-dimethylpropaneperoxoate?
The IUPAC name of propan-2-yl 2,2-dimethylpropaneperoxoate (CID 54308386) is propan-2-yl 2,2-dimethylpropaneperoxoate.
What is the SMILES notation for propan-2-yl 2,2-dimethylpropaneperoxoate?
The canonical SMILES for propan-2-yl 2,2-dimethylpropaneperoxoate is CC(C)OOC(=O)C(C)(C)C.
What is the InChIKey of propan-2-yl 2,2-dimethylpropaneperoxoate?
The InChIKey is SJDLBGRYEFOAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-6(2)10-11-7(9)8(3,4)5/h6H,1-5H3.
What are the key properties of propan-2-yl 2,2-dimethylpropaneperoxoate?
propan-2-yl 2,2-dimethylpropaneperoxoate has a molecular weight of 160.21 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-dimethylpropaneperoxoate is sourced from PubChem (CID 54308386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).