2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate

C17H22O5 — CID 175877677

IUPAC2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate
SMILESCC(C)(C)OOC(=O)/C=C\C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C17H22O5/c1-16(2,3)22-21-15(19)12-11-14(18)20-17(4,5)13-9-7-6-8-10-13/h6-12H,1-5H3/b12-11-
InChIKeyBAUWRPGFWSTDGF-QXMHVHEDSA-N
MW306.36 g/mol
LogP3.29
Rot. Bonds5

About 2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate

2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate (PubChem CID 175877677) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate
PubChem CID175877677
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate
SMILESCC(C)(C)OOC(=O)/C=C\C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C17H22O5/c1-16(2,3)22-21-15(19)12-11-14(18)20-17(4,5)13-9-7-6-8-10-13/h6-12H,1-5H3/b12-11-
InChIKeyBAUWRPGFWSTDGF-QXMHVHEDSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ditert-butyl (Z)-but-2-enediperoxoate
CID 14454683
tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate
CID 159540021
ditrityl but-2-enedioate
CID 54115376
1-O-tert-butyl 4-O-hydroxy but-2-enediperoxoate
CID 123621614
tert-butyl (Z)-3-tritylsulfanylprop-2-enoate
CID 5377061
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate
CID 173308591
2-phenylpropan-2-yl carbamate;propane
CID 175117543
2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate?
The IUPAC name of 2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate (CID 175877677) is 2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate?
The canonical SMILES for 2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate is CC(C)(C)OOC(=O)/C=C\C(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate?
The InChIKey is BAUWRPGFWSTDGF-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H22O5/c1-16(2,3)22-21-15(19)12-11-14(18)20-17(4,5)13-9-7-6-8-10-13/h6-12H,1-5H3/b12-11-.
What are the key properties of 2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate?
2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate is sourced from PubChem (CID 175877677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).