zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene

C26H32O6Zn — CID 175350674

IUPACzinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.[Zn+2]
InChIInChI=1S/C18H22O2.2C4H6O2.Zn/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;2*1-3(2)4(5)6;/h5-14H,1-4H3;2*1H2,2H3,(H,5,6);/q;;;+2/p-2
InChIKeyXOROOOVQLGFSIS-UHFFFAOYSA-L
MW505.93 g/mol
LogP3.43
Rot. Bonds7

About zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene

zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene (PubChem CID 175350674) has the molecular formula C26H32O6Zn and a molecular weight of 505.93 g/mol. Its IUPAC name is zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene.

Molecular Properties

Compound Namezinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
PubChem CID175350674
Molecular FormulaC26H32O6Zn
Molecular Weight505.93 g/mol
Exact Mass504.15
IUPAC Namezinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.[Zn+2]
InChIInChI=1S/C18H22O2.2C4H6O2.Zn/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;2*1-3(2)4(5)6;/h5-14H,1-4H3;2*1H2,2H3,(H,5,6);/q;;;+2/p-2
InChIKeyXOROOOVQLGFSIS-UHFFFAOYSA-L
XLogP3.43
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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

carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
azane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 159050538
cyclohexane;ethene;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174748033
[diphenyl(2-phenylpropan-2-ylperoxy)methyl]benzene
CID 13066047
dichlorozinc;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174507938
tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate
CID 159540021
lithium;2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);toluene
CID 70626538
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
sodium;2-methylprop-2-enoate;styrene
CID 67136540
ethane;2-phenylpropan-2-ylbenzene;acetate
CID 167579549
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The IUPAC name of zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene (CID 175350674) is zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene.
What is the SMILES notation for zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The canonical SMILES for zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene is C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.[Zn+2].
What is the InChIKey of zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The InChIKey is XOROOOVQLGFSIS-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H22O2.2C4H6O2.Zn/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;2*1-3(2)4(5)6;/h5-14H,1-4H3;2*1H2,2H3,(H,5,6);/q;;;+2/p-2.
What are the key properties of zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene has a molecular weight of 505.93 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene is sourced from PubChem (CID 175350674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).