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

C23H46O4 — CID 101294782

IUPAC1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane
SMILESCCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CC(C)CC(C)C1C
InChIInChI=1S/C23H46O4/c1-10-21(11-2,12-3)24-26-23(17-18(7)16-19(8)20(23)9)27-25-22(13-4,14-5)15-6/h18-20H,10-17H2,1-9H3
InChIKeyMUZQZCQOMPLXBA-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.22
Rot. Bonds12

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

1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane (PubChem CID 101294782) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane.

Molecular Properties

Compound Name1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane
PubChem CID101294782
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane
SMILESCCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CC(C)CC(C)C1C
InChIInChI=1S/C23H46O4/c1-10-21(11-2,12-3)24-26-23(17-18(7)16-19(8)20(23)9)27-25-22(13-4,14-5)15-6/h18-20H,10-17H2,1-9H3
InChIKeyMUZQZCQOMPLXBA-UHFFFAOYSA-N
XLogP7.22
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 ≤ 57.22
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-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane
CID 101294836
1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane
CID 101294828
1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane
CID 101294765
1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,6-trimethylcyclohexane
CID 101294837
1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane
CID 101294820
5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane
CID 101294788
1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane
CID 101294775
1,1-diethyl-3,5-dimethylcyclohexane
CID 91010762
1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane
CID 101294612
(2S,4R,6R)-6-tert-butyl-2-[(2R,4S,6S)-6-tert-butyl-2,4-dimethyloxan-2-yl]peroxy-2,4-dimethyloxane
CID 10904739
2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane
CID 101294864
3,3-bis(tert-butylperoxy)pentane
CID 20542110

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane?
The IUPAC name of 1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane (CID 101294782) is 1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane.
What is the SMILES notation for 1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane?
The canonical SMILES for 1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane is CCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CC(C)CC(C)C1C.
What is the InChIKey of 1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane?
The InChIKey is MUZQZCQOMPLXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-10-21(11-2,12-3)24-26-23(17-18(7)16-19(8)20(23)9)27-25-22(13-4,14-5)15-6/h18-20H,10-17H2,1-9H3.
What are the key properties of 1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane?
1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane has a molecular weight of 386.62 g/mol, XLogP of 7.22, 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)-2,3,5-trimethylcyclohexane is sourced from PubChem (CID 101294782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).