1-tert-butyl-2-ethylbenzene;hydrogen peroxide

C12H20O2 — CID 88799251

IUPAC1-tert-butyl-2-ethylbenzene;hydrogen peroxide
SMILESCCc1ccccc1C(C)(C)C.OO
InChIInChI=1S/C12H18.H2O2/c1-5-10-8-6-7-9-11(10)12(2,3)4;1-2/h6-9H,5H2,1-4H3;1-2H
InChIKeyBPNRKMPVVRBPDM-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.56
Rot. Bonds1

About 1-tert-butyl-2-ethylbenzene;hydrogen peroxide

1-tert-butyl-2-ethylbenzene;hydrogen peroxide (PubChem CID 88799251) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-tert-butyl-2-ethylbenzene;hydrogen peroxide.

Molecular Properties

Compound Name1-tert-butyl-2-ethylbenzene;hydrogen peroxide
PubChem CID88799251
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-tert-butyl-2-ethylbenzene;hydrogen peroxide
SMILESCCc1ccccc1C(C)(C)C.OO
InChIInChI=1S/C12H18.H2O2/c1-5-10-8-6-7-9-11(10)12(2,3)4;1-2/h6-9H,5H2,1-4H3;1-2H
InChIKeyBPNRKMPVVRBPDM-UHFFFAOYSA-N
XLogP3.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

2-(2-ethylphenyl)propan-2-ol
CID 11958936
amino-(2-ethylphenyl)methanediol
CID 174590364
N-[(2-tert-butylphenyl)methyl]acetamide
CID 89458599
1-ethyl-2-(2-methylbutan-2-yl)benzene;methanamine;methane
CID 143578858
carbonic acid;1,2-diethylbenzene
CID 89388803
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
1-(1,2-diphenylpropan-2-yl)-2-ethylbenzene
CID 173399358
3-(dimethylamino)-3-(2-ethylphenyl)butan-2-one
CID 142196586
bis[2-(2-tert-butylphenyl)ethyl] carbonate
CID 67162129
1-(2-tert-butylphenyl)-2-methylpropan-2-amine
CID 84778784
1-(2-tert-butylphenyl)-N-iodomethanamine
CID 166969969
1-(2-tert-butylphenyl)-N,N-dimethylmethanamine
CID 21304895

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-ethylbenzene;hydrogen peroxide?
The IUPAC name of 1-tert-butyl-2-ethylbenzene;hydrogen peroxide (CID 88799251) is 1-tert-butyl-2-ethylbenzene;hydrogen peroxide.
What is the SMILES notation for 1-tert-butyl-2-ethylbenzene;hydrogen peroxide?
The canonical SMILES for 1-tert-butyl-2-ethylbenzene;hydrogen peroxide is CCc1ccccc1C(C)(C)C.OO.
What is the InChIKey of 1-tert-butyl-2-ethylbenzene;hydrogen peroxide?
The InChIKey is BPNRKMPVVRBPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.H2O2/c1-5-10-8-6-7-9-11(10)12(2,3)4;1-2/h6-9H,5H2,1-4H3;1-2H.
What are the key properties of 1-tert-butyl-2-ethylbenzene;hydrogen peroxide?
1-tert-butyl-2-ethylbenzene;hydrogen peroxide has a molecular weight of 196.29 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-ethylbenzene;hydrogen peroxide is sourced from PubChem (CID 88799251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).