tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate

C20H28O6 — CID 159540021

IUPACtert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)(C)C.C=CC(=O)OOC(C)(C)c1ccccc1
InChIInChI=1S/C12H14O3.C8H14O3/c1-4-11(13)14-15-12(2,3)10-8-6-5-7-9-10;1-6(2)7(9)10-11-8(3,4)5/h4-9H,1H2,2-3H3;1H2,2-5H3
InChIKeyMEBRWGODRRGUHJ-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate

tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate (PubChem CID 159540021) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate.

Molecular Properties

Compound Nametert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate
PubChem CID159540021
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Nametert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)(C)C.C=CC(=O)OOC(C)(C)c1ccccc1
InChIInChI=1S/C12H14O3.C8H14O3/c1-4-11(13)14-15-12(2,3)10-8-6-5-7-9-10;1-6(2)7(9)10-11-8(3,4)5/h4-9H,1H2,2-3H3;1H2,2-5H3
InChIKeyMEBRWGODRRGUHJ-UHFFFAOYSA-N
XLogP4.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate
CID 175877677
tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181
zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175350674
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
CID 68553077
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate?
The IUPAC name of tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate (CID 159540021) is tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate.
What is the SMILES notation for tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate?
The canonical SMILES for tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate is C=C(C)C(=O)OOC(C)(C)C.C=CC(=O)OOC(C)(C)c1ccccc1.
What is the InChIKey of tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate?
The InChIKey is MEBRWGODRRGUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C8H14O3/c1-4-11(13)14-15-12(2,3)10-8-6-5-7-9-10;1-6(2)7(9)10-11-8(3,4)5/h4-9H,1H2,2-3H3;1H2,2-5H3.
What are the key properties of tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate?
tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate has a molecular weight of 364.44 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate is sourced from PubChem (CID 159540021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).