1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene

C42H66O6 — CID 174849588

IUPAC1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
SMILESCC(C)(C)OOC(C)(C)C.CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.CC(C)c1cccc(OOC(C)(C)C)c1C(C)C
InChIInChI=1S/C18H22O2.C16H26O2.C8H18O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;1-11(2)13-9-8-10-14(15(13)12(3)4)17-18-16(5,6)7;1-7(2,3)9-10-8(4,5)6/h5-14H,1-4H3;8-12H,1-7H3;1-6H3
InChIKeyBGLYVAITKFROPS-UHFFFAOYSA-N
MW666.98 g/mol
LogP12.38
Rot. Bonds10

About 1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene

1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene (PubChem CID 174849588) has the molecular formula C42H66O6 and a molecular weight of 666.98 g/mol. Its IUPAC name is 1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
PubChem CID174849588
Molecular FormulaC42H66O6
Molecular Weight666.98 g/mol
Exact Mass666.49
IUPAC Name1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
SMILESCC(C)(C)OOC(C)(C)C.CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.CC(C)c1cccc(OOC(C)(C)C)c1C(C)C
InChIInChI=1S/C18H22O2.C16H26O2.C8H18O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;1-11(2)13-9-8-10-14(15(13)12(3)4)17-18-16(5,6)7;1-7(2,3)9-10-8(4,5)6/h5-14H,1-4H3;8-12H,1-7H3;1-6H3
InChIKeyBGLYVAITKFROPS-UHFFFAOYSA-N
XLogP12.38
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.98
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[2,3-di(propan-2-yl)phenyl]peroxyperoxy-2,3-di(propan-2-yl)benzene
CID 141059308
2-tert-butylperoxy-2-methylpropane;1,2-di(propan-2-yl)benzene;hydrogen peroxide
CID 172680598
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
1,3-bis(2-tert-butylperoxypropan-2-yl)benzene
CID 161027852
1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene
CID 118862449
dichlorozinc;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174507938
1-phosphorosooxy-2,3-di(propan-2-yl)benzene
CID 141326845
2-tert-butylperoxy-3-propan-2-ylbenzoic acid
CID 154159371
(3-tert-butylperoxy-2,3-dimethylbutan-2-yl)benzene
CID 23169940
cyclohexane;ethene;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174748033
1-tert-butyl-2,3-di(propan-2-yl)benzene
CID 58827360
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The IUPAC name of 1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene (CID 174849588) is 1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene.
What is the SMILES notation for 1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The canonical SMILES for 1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene is CC(C)(C)OOC(C)(C)C.CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1.CC(C)c1cccc(OOC(C)(C)C)c1C(C)C.
What is the InChIKey of 1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
The InChIKey is BGLYVAITKFROPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2.C16H26O2.C8H18O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16;1-11(2)13-9-8-10-14(15(13)12(3)4)17-18-16(5,6)7;1-7(2,3)9-10-8(4,5)6/h5-14H,1-4H3;8-12H,1-7H3;1-6H3.
What are the key properties of 1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene?
1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene has a molecular weight of 666.98 g/mol, XLogP of 12.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene is sourced from PubChem (CID 174849588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).