3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane

C20H24O2 — CID 11460670

IUPAC3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane
SMILESCc1cc(C(C)(C)C)c(C2(c3ccccc3)OO2)c(C)c1C
InChIInChI=1S/C20H24O2/c1-13-12-17(19(4,5)6)18(15(3)14(13)2)20(21-22-20)16-10-8-7-9-11-16/h7-12H,1-6H3
InChIKeyHSUDQJMFZHJIFZ-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.07
Rot. Bonds2

About 3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane

3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane (PubChem CID 11460670) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane.

Molecular Properties

Compound Name3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane
PubChem CID11460670
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane
SMILESCc1cc(C(C)(C)C)c(C2(c3ccccc3)OO2)c(C)c1C
InChIInChI=1S/C20H24O2/c1-13-12-17(19(4,5)6)18(15(3)14(13)2)20(21-22-20)16-10-8-7-9-11-16/h7-12H,1-6H3
InChIKeyHSUDQJMFZHJIFZ-UHFFFAOYSA-N
XLogP5.07
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-2,3,4-trimethylbenzoic acid
CID 59060884
5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one
CID 59197298
2,3-ditert-butylnaphthalene
CID 14173307
phenyl-(2,3,4,5-tetramethylphenyl)methanediamine;hydrochloride
CID 158650690
1-tert-butyl-2,3,4-trimethylbenzene
CID 19367867
3-tert-butyl-2-methylquinoline
CID 89390827
1-tert-butyl-2-methyl-3-phenylbenzene
CID 58759488
1,6-ditert-butyl-3,8-dimethylpyrene
CID 59510192
1,2,3,4-tetrakis(4-tert-butyl-2,5-dimethylphenyl)biphenylene
CID 173052655
2,6-ditert-butyl-3,4-dimethylbenzenethiol
CID 87823915
[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane
CID 122389535
N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine
CID 21019042

Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane?
The IUPAC name of 3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane (CID 11460670) is 3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane.
What is the SMILES notation for 3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane?
The canonical SMILES for 3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane is Cc1cc(C(C)(C)C)c(C2(c3ccccc3)OO2)c(C)c1C.
What is the InChIKey of 3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane?
The InChIKey is HSUDQJMFZHJIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-13-12-17(19(4,5)6)18(15(3)14(13)2)20(21-22-20)16-10-8-7-9-11-16/h7-12H,1-6H3.
What are the key properties of 3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane?
3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane has a molecular weight of 296.41 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane is sourced from PubChem (CID 11460670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).