5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane

C23H46O4 — CID 101294788

IUPAC5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane
SMILESCCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CCC(C)C(C)(C)C1
InChIInChI=1S/C23H46O4/c1-10-21(11-2,12-3)24-26-23(17-16-19(7)20(8,9)18-23)27-25-22(13-4,14-5)15-6/h19H,10-18H2,1-9H3
InChIKeyCZLKZJHNEPAILF-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.36
Rot. Bonds12

About 5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane

5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane (PubChem CID 101294788) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane.

Molecular Properties

Compound Name5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane
PubChem CID101294788
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane
SMILESCCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CCC(C)C(C)(C)C1
InChIInChI=1S/C23H46O4/c1-10-21(11-2,12-3)24-26-23(17-16-19(7)20(8,9)18-23)27-25-22(13-4,14-5)15-6/h19H,10-18H2,1-9H3
InChIKeyCZLKZJHNEPAILF-UHFFFAOYSA-N
XLogP7.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.36
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

1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane
CID 101294775
1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane
CID 101294765
1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane
CID 101294820
(2R)-1,1,2,5,5-pentamethylcyclohexane
CID 147149776
2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane
CID 101294833
1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane
CID 101294828
1,3,3,4-tetramethylcyclohexan-1-ol
CID 14446238
(2S)-1,1,2-trimethylcyclobutane
CID 59954523
1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,6-trimethylcyclohexane
CID 101294837
1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane
CID 101294782
3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane
CID 101294678
1-(2-amino-1,1-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 165458047

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane?
The IUPAC name of 5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane (CID 101294788) is 5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane.
What is the SMILES notation for 5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane?
The canonical SMILES for 5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane is CCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CCC(C)C(C)(C)C1.
What is the InChIKey of 5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane?
The InChIKey is CZLKZJHNEPAILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-10-21(11-2,12-3)24-26-23(17-16-19(7)20(8,9)18-23)27-25-22(13-4,14-5)15-6/h19H,10-18H2,1-9H3.
What are the key properties of 5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane?
5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane has a molecular weight of 386.62 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane is sourced from PubChem (CID 101294788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).