tert-butyl 2-methylprop-2-eneperoxoate

C8H14O3 — CID 14092181

IUPACtert-butyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)(C)C
InChIInChI=1S/C8H14O3/c1-6(2)7(9)10-11-8(3,4)5/h1H2,2-5H3
InChIKeyZUHAKVLHBJLXGV-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.84
Rot. Bonds2

About tert-butyl 2-methylprop-2-eneperoxoate

tert-butyl 2-methylprop-2-eneperoxoate (PubChem CID 14092181) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is tert-butyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Nametert-butyl 2-methylprop-2-eneperoxoate
PubChem CID14092181
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nametert-butyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)(C)C
InChIInChI=1S/C8H14O3/c1-6(2)7(9)10-11-8(3,4)5/h1H2,2-5H3
InChIKeyZUHAKVLHBJLXGV-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate
CID 159540021
prop-1-en-2-yl 2-methylprop-2-eneperoxoate
CID 175421471
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
ditert-butyl (Z)-but-2-enediperoxoate
CID 14454683
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873
acetyl 2-methylprop-2-eneperoxoate;phosphoric acid
CID 88670012
1-[(2-methylpropan-2-yl)oxyperoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 88597969
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
1-tert-butylperoxyethenyl hydrogen carbonate
CID 88711954
[2-(2-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate
CID 155125944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylprop-2-eneperoxoate?
The IUPAC name of tert-butyl 2-methylprop-2-eneperoxoate (CID 14092181) is tert-butyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for tert-butyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for tert-butyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylprop-2-eneperoxoate?
The InChIKey is ZUHAKVLHBJLXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)7(9)10-11-8(3,4)5/h1H2,2-5H3.
What are the key properties of tert-butyl 2-methylprop-2-eneperoxoate?
tert-butyl 2-methylprop-2-eneperoxoate has a molecular weight of 158.20 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 14092181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).