2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one

C13H24O3 — CID 175398409

IUPAC2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one
SMILESCC(C)(C)OOC1(C)C(=O)CCCC1(C)C
InChIInChI=1S/C13H24O3/c1-11(2,3)15-16-13(6)10(14)8-7-9-12(13,4)5/h7-9H2,1-6H3
InChIKeyWVINGUYHBAUXEN-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.27
Rot. Bonds2

About 2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one

2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one (PubChem CID 175398409) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one
PubChem CID175398409
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one
SMILESCC(C)(C)OOC1(C)C(=O)CCCC1(C)C
InChIInChI=1S/C13H24O3/c1-11(2,3)15-16-13(6)10(14)8-7-9-12(13,4)5/h7-9H2,1-6H3
InChIKeyWVINGUYHBAUXEN-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-Hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one
CID 14919732
Dibutyl cyclohexanone peroxide
CID 129685485
Wtxrjrcepgafoe-uhfffaoysa-
CID 10986882
(4aR,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 14040827
(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 14040828
(4aS,8aS)-8a-Hydroxy-4a-methyloctahydronaphthalen-1(2H)-one
CID 71388373
2-tert-Butyl-2-hydroxycyclohexan-1-one
CID 13183284
2-Hydroxy-2-methyl-1-(1-methylcyclohexyl)propan-1-one
CID 23508634
(2R)-2-hydroxy-2,3,3-trimethylcyclohexan-1-one
CID 67708120
2-Hydroxy-2,3,3-trimethylcyclohexan-1-one
CID 77339824
1-(1-Methoxy-2-methylcyclohexyl)butan-1-one
CID 83225703
(2R)-2,3,3,4-tetramethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-one
CID 117670708

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one?
The IUPAC name of 2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one (CID 175398409) is 2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one.
What is the SMILES notation for 2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one?
The canonical SMILES for 2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one is CC(C)(C)OOC1(C)C(=O)CCCC1(C)C.
What is the InChIKey of 2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one?
The InChIKey is WVINGUYHBAUXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-11(2,3)15-16-13(6)10(14)8-7-9-12(13,4)5/h7-9H2,1-6H3.
What are the key properties of 2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one?
2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one has a molecular weight of 228.33 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one is sourced from PubChem (CID 175398409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).