carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene

C20H24O7 — CID 175134122

IUPACcarboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
SMILESCC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.O=C(O)OC(=O)O
InChIInChI=1S/C18H22O2.C2H2O5/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;3-1(4)7-2(5)6/h5-14H,1-4H3;(H,3,4)(H,5,6)
InChIKeyMXPUKOLKNQQXBX-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.16
Rot. Bonds5

About carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene

carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene (PubChem CID 175134122) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene.

Molecular Properties

Compound Namecarboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
PubChem CID175134122
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Namecarboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
SMILESCC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.O=C(O)OC(=O)O
InChIInChI=1S/C18H22O2.C2H2O5/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;3-1(4)7-2(5)6/h5-14H,1-4H3;(H,3,4)(H,5,6)
InChIKeyMXPUKOLKNQQXBX-UHFFFAOYSA-N
XLogP5.16
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
azane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 159050538
zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175350674
[diphenyl(2-phenylpropan-2-ylperoxy)methyl]benzene
CID 13066047
dichlorozinc;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174507938
cyclohexane;ethene;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174748033
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
2-(2,3-dimethylbutan-2-ylperoxy)propan-2-ylbenzene
CID 71441209
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
2-hydroperoxypropan-2-ylbenzene;hydrochloride
CID 174888264
2-ethylperoxypropan-2-ylbenzene
CID 14923166
2-(2-phenylpropan-2-ylperoxy)ethanol
CID 13111058

Frequently Asked Questions

What is the IUPAC name of carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The IUPAC name of carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene (CID 175134122) is carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene.
What is the SMILES notation for carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The canonical SMILES for carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene is CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.O=C(O)OC(=O)O.
What is the InChIKey of carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The InChIKey is MXPUKOLKNQQXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2.C2H2O5/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;3-1(4)7-2(5)6/h5-14H,1-4H3;(H,3,4)(H,5,6).
What are the key properties of carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene has a molecular weight of 376.41 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene is sourced from PubChem (CID 175134122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).