1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene

C13H20O2 — CID 141095074

IUPAC1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene
SMILESCC(C)c1c(OO)cccc1C(C)(C)C
InChIInChI=1S/C13H20O2/c1-9(2)12-10(13(3,4)5)7-6-8-11(12)15-14/h6-9,14H,1-5H3
InChIKeyHBRFOBNJPNFTQU-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.96
Rot. Bonds2

About 1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene

1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene (PubChem CID 141095074) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene
PubChem CID141095074
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene
SMILESCC(C)c1c(OO)cccc1C(C)(C)C
InChIInChI=1S/C13H20O2/c1-9(2)12-10(13(3,4)5)7-6-8-11(12)15-14/h6-9,14H,1-5H3
InChIKeyHBRFOBNJPNFTQU-UHFFFAOYSA-N
XLogP3.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene 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-chloro-3-hydroperoxy-2-propan-2-ylbenzene
CID 167440370
2-(3-methoxy-2-propan-2-ylphenyl)propan-2-ol
CID 117297916
1-tert-butyl-2,3-di(propan-2-yl)benzene
CID 58827360
3-tert-butyl-2-propan-2-ylaniline
CID 59734465
1-hydroperoxy-3-phenyl-2-propan-2-ylbenzene
CID 139700110
1-tert-butyl-3-nitroso-2-propan-2-ylbenzene
CID 174619998
1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene
CID 87880961
1-[4-(2-tert-butylphenoxy)phenyl]ethanol
CID 43506360
1-tert-butyl-2-methoxy-3-propan-2-ylbenzene
CID 58817173
2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene
CID 54569944
(2-tert-butylphenoxy)-di(propan-2-yl)phosphane
CID 11346160
4-(3-tert-butyl-2-propan-2-ylphenyl)-2-methylbutan-1-amine
CID 126603379

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene?
The IUPAC name of 1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene (CID 141095074) is 1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene.
What is the SMILES notation for 1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene?
The canonical SMILES for 1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene is CC(C)c1c(OO)cccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene?
The InChIKey is HBRFOBNJPNFTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(2)12-10(13(3,4)5)7-6-8-11(12)15-14/h6-9,14H,1-5H3.
What are the key properties of 1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene?
1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene has a molecular weight of 208.30 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene is sourced from PubChem (CID 141095074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).