1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane

C22H44O4 — CID 101294775

IUPAC1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane
SMILESCCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CCC(C)(C)CC1
InChIInChI=1S/C22H44O4/c1-9-20(10-2,11-3)23-25-22(17-15-19(7,8)16-18-22)26-24-21(12-4,13-5)14-6/h9-18H2,1-8H3
InChIKeyCLZVNEPVJSZQFW-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.12
Rot. Bonds12

About 1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane

1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane (PubChem CID 101294775) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane.

Molecular Properties

Compound Name1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane
PubChem CID101294775
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane
SMILESCCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CCC(C)(C)CC1
InChIInChI=1S/C22H44O4/c1-9-20(10-2,11-3)23-25-22(17-15-19(7,8)16-18-22)26-24-21(12-4,13-5)14-6/h9-18H2,1-8H3
InChIKeyCLZVNEPVJSZQFW-UHFFFAOYSA-N
XLogP7.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.12
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

5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane
CID 101294788
1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane
CID 101294820
1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane
CID 101294765
1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane
CID 101294828
2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane
CID 101294833
1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,6-trimethylcyclohexane
CID 101294837
1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane
CID 167294089
3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane
CID 101294678
2-(1-hydroxy-4,4-dimethylcyclohexyl)-2-methylbutanenitrile
CID 79132285
1,1-bis(tert-butylperoxy)cyclododecane
CID 14949973
1,1-dimethylcyclopropane;1-ethyl-1-methylcyclopropane
CID 143562468
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol
CID 79127863

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane?
The IUPAC name of 1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane (CID 101294775) is 1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane.
What is the SMILES notation for 1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane?
The canonical SMILES for 1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane is CCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CCC(C)(C)CC1.
What is the InChIKey of 1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane?
The InChIKey is CLZVNEPVJSZQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-9-20(10-2,11-3)23-25-22(17-15-19(7,8)16-18-22)26-24-21(12-4,13-5)14-6/h9-18H2,1-8H3.
What are the key properties of 1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane?
1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane has a molecular weight of 372.59 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane is sourced from PubChem (CID 101294775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).