2-tert-butylperoxy-2-methylpropane;propylbenzene

C17H30O2 — CID 161368521

IUPAC2-tert-butylperoxy-2-methylpropane;propylbenzene
SMILESCC(C)(C)OOC(C)(C)C.CCCc1ccccc1
InChIInChI=1S/C9H12.C8H18O2/c1-2-6-9-7-4-3-5-8-9;1-7(2,3)9-10-8(4,5)6/h3-5,7-8H,2,6H2,1H3;1-6H3
InChIKeyVQDMYOHFFBRVFD-UHFFFAOYSA-N
MW266.42 g/mol
LogP5.17
Rot. Bonds3

About 2-tert-butylperoxy-2-methylpropane;propylbenzene

2-tert-butylperoxy-2-methylpropane;propylbenzene (PubChem CID 161368521) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-methylpropane;propylbenzene.

Molecular Properties

Compound Name2-tert-butylperoxy-2-methylpropane;propylbenzene
PubChem CID161368521
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name2-tert-butylperoxy-2-methylpropane;propylbenzene
SMILESCC(C)(C)OOC(C)(C)C.CCCc1ccccc1
InChIInChI=1S/C9H12.C8H18O2/c1-2-6-9-7-4-3-5-8-9;1-7(2,3)9-10-8(4,5)6/h3-5,7-8H,2,6H2,1H3;1-6H3
InChIKeyVQDMYOHFFBRVFD-UHFFFAOYSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

propylbenzene tetraiodide
CID 23321652
propylbenzene;hydrobromide
CID 70024036
2-tert-butylperoxy-2-methylpropane;1,2-dipropylbenzene
CID 162101368
3,3-bis(tert-butylperoxy)butylbenzene
CID 139605327
potassium;hydride;propylbenzene
CID 174749122
propylbenzene;N,N,2-trimethylpropan-2-amine
CID 91496276
tert-butyl carbamate;propylbenzene
CID 146635957
lithium;ethyne;propylbenzene
CID 174833014
butylbenzene;propylbenzene
CID 142022125
carbanide;ethane;lanthanum;propane;propylbenzene
CID 161064679
ethane;ethylbenzene;propylbenzene
CID 153343160
benzene;propylbenzene;toluene
CID 142060228

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-methylpropane;propylbenzene?
The IUPAC name of 2-tert-butylperoxy-2-methylpropane;propylbenzene (CID 161368521) is 2-tert-butylperoxy-2-methylpropane;propylbenzene.
What is the SMILES notation for 2-tert-butylperoxy-2-methylpropane;propylbenzene?
The canonical SMILES for 2-tert-butylperoxy-2-methylpropane;propylbenzene is CC(C)(C)OOC(C)(C)C.CCCc1ccccc1.
What is the InChIKey of 2-tert-butylperoxy-2-methylpropane;propylbenzene?
The InChIKey is VQDMYOHFFBRVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H18O2/c1-2-6-9-7-4-3-5-8-9;1-7(2,3)9-10-8(4,5)6/h3-5,7-8H,2,6H2,1H3;1-6H3.
What are the key properties of 2-tert-butylperoxy-2-methylpropane;propylbenzene?
2-tert-butylperoxy-2-methylpropane;propylbenzene has a molecular weight of 266.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-methylpropane;propylbenzene is sourced from PubChem (CID 161368521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).