1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane

C16H32O4 — CID 101294612

IUPAC1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane
SMILESCC1CCC(OOC(C)(C)C)(OOC(C)(C)C)C(C)C1
InChIInChI=1S/C16H32O4/c1-12-9-10-16(13(2)11-12,19-17-14(3,4)5)20-18-15(6,7)8/h12-13H,9-11H2,1-8H3
InChIKeyGLLQTEHZQGFNNY-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.63
Rot. Bonds4

About 1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane

1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane (PubChem CID 101294612) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane
PubChem CID101294612
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane
SMILESCC1CCC(OOC(C)(C)C)(OOC(C)(C)C)C(C)C1
InChIInChI=1S/C16H32O4/c1-12-9-10-16(13(2)11-12,19-17-14(3,4)5)20-18-15(6,7)8/h12-13H,9-11H2,1-8H3
InChIKeyGLLQTEHZQGFNNY-UHFFFAOYSA-N
XLogP4.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane
CID 88767661
6,8-dimethylspiro[2.5]octan-2-amine
CID 64755024
4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne
CID 174851955
cis-(2R,4S)-1,1,2,4-tetramethylcyclohexane;ethene
CID 177145950
1-[(1,2-dimethylcyclobutyl)-[(2-methylpropan-2-yl)oxy]methyl]-3-methylcyclopentane
CID 167208142
2-butyl-1,1-bis(tert-butylperoxy)cyclohexane
CID 87794362
1-(aminomethyl)-2,4-dimethylcyclohexan-1-amine
CID 64761739
1,1-bis(tert-butylperoxy)cyclododecane
CID 14949973
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid
CID 64753944
[(1S,2S,4R)-1,2,4-trimethylcyclohexyl]methanamine
CID 125452405
[(1S,2R,4S)-1,2,4-trimethylcyclohexyl]methanol
CID 7061819
methyl 1-hydroxy-2,4-dimethylcyclohexane-1-carboxylate
CID 64756046

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane?
The IUPAC name of 1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane (CID 101294612) is 1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane?
The canonical SMILES for 1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane is CC1CCC(OOC(C)(C)C)(OOC(C)(C)C)C(C)C1.
What is the InChIKey of 1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane?
The InChIKey is GLLQTEHZQGFNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-12-9-10-16(13(2)11-12,19-17-14(3,4)5)20-18-15(6,7)8/h12-13H,9-11H2,1-8H3.
What are the key properties of 1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane?
1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane has a molecular weight of 288.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane is sourced from PubChem (CID 101294612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).