ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate

C11H20O4 — CID 10013558

IUPACethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate
SMILESC/C=C(/COOC(C)(C)C)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-6-9(10(12)13-7-2)8-14-15-11(3,4)5/h6H,7-8H2,1-5H3/b9-6-
InChIKeyRJALEHMUODKALK-TWGQIWQCSA-N
MW216.28 g/mol
LogP2.24
Rot. Bonds5

About ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate

ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate (PubChem CID 10013558) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate
PubChem CID10013558
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate
SMILESC/C=C(/COOC(C)(C)C)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-6-9(10(12)13-7-2)8-14-15-11(3,4)5/h6H,7-8H2,1-5H3/b9-6-
InChIKeyRJALEHMUODKALK-TWGQIWQCSA-N
XLogP2.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

acetic acid;ethyl 2-tert-butylperoxyacetate
CID 175062374
ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate
CID 101372093
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
diethyl (E,5E)-5-ethylidenehex-2-enedioate
CID 15366436
triethyl pent-3-ene-1,1,3-tricarboxylate
CID 71335768
carbonic acid;bis(diethyl 2-ethylidenebutanedioate)
CID 175387869
butyl 2-(2-tert-butylperoxyacetyl)oxyacetate
CID 139914905
3-tert-butylperoxy-2-oxopropanoate
CID 19431105
methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
CID 11116752
ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate
CID 143930726
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate?
The IUPAC name of ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate (CID 10013558) is ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate is C/C=C(/COOC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate?
The InChIKey is RJALEHMUODKALK-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H20O4/c1-6-9(10(12)13-7-2)8-14-15-11(3,4)5/h6H,7-8H2,1-5H3/b9-6-.
What are the key properties of ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate?
ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate is sourced from PubChem (CID 10013558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).