1-tert-butyl-4-(trioxidanylmethyl)benzene

C11H16O3 — CID 88578180

IUPAC1-tert-butyl-4-(trioxidanylmethyl)benzene
SMILESCC(C)(C)c1ccc(COOO)cc1
InChIInChI=1S/C11H16O3/c1-11(2,3)10-6-4-9(5-7-10)8-13-14-12/h4-7,12H,8H2,1-3H3
InChIKeyOCGYWEYYQGWJBY-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.91
Rot. Bonds3

About 1-tert-butyl-4-(trioxidanylmethyl)benzene

1-tert-butyl-4-(trioxidanylmethyl)benzene (PubChem CID 88578180) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-tert-butyl-4-(trioxidanylmethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(trioxidanylmethyl)benzene
PubChem CID88578180
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-tert-butyl-4-(trioxidanylmethyl)benzene
SMILESCC(C)(C)c1ccc(COOO)cc1
InChIInChI=1S/C11H16O3/c1-11(2,3)10-6-4-9(5-7-10)8-13-14-12/h4-7,12H,8H2,1-3H3
InChIKeyOCGYWEYYQGWJBY-UHFFFAOYSA-N
XLogP2.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-(trioxidanylmethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 10932990
1-(2-hydroperoxypropan-2-yl)-4-[2-[2-[2-[[4-(2-hydroperoxypropan-2-yl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 19825390
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
tert-butyl-[(4-tert-butylphenyl)methoxy]-dimethylsilane
CID 101140446
1-tert-butyl-4-(prop-1-enoxymethyl)benzene
CID 56615237
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068
1-tert-butyl-4-ethylbenzene
CID 157359507
1-(4-tert-butylphenyl)propane-2,2-diol
CID 175500089
3-[(4-tert-butylphenyl)methoxy]-5-methylphenol
CID 107679876
2-[(4-tert-butylphenyl)methoxy]-N'-methylacetohydrazide
CID 116846699
1-tert-butyl-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280079
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(trioxidanylmethyl)benzene?
The IUPAC name of 1-tert-butyl-4-(trioxidanylmethyl)benzene (CID 88578180) is 1-tert-butyl-4-(trioxidanylmethyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(trioxidanylmethyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(trioxidanylmethyl)benzene is CC(C)(C)c1ccc(COOO)cc1.
What is the InChIKey of 1-tert-butyl-4-(trioxidanylmethyl)benzene?
The InChIKey is OCGYWEYYQGWJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2,3)10-6-4-9(5-7-10)8-13-14-12/h4-7,12H,8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(trioxidanylmethyl)benzene?
1-tert-butyl-4-(trioxidanylmethyl)benzene has a molecular weight of 196.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(trioxidanylmethyl)benzene is sourced from PubChem (CID 88578180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).