1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane

C24H48O4 — CID 101294828

IUPAC1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane
SMILESCCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)CC(C)CC(C)C1
InChIInChI=1S/C24H48O4/c1-9-15-22(11-3,12-4)25-27-24(18-20(7)17-21(8)19-24)28-26-23(13-5,14-6)16-10-2/h20-21H,9-19H2,1-8H3
InChIKeyJKZVHKSSEYRHMI-UHFFFAOYSA-N
MW400.64 g/mol
LogP7.75
Rot. Bonds14

About 1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane

1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane (PubChem CID 101294828) has the molecular formula C24H48O4 and a molecular weight of 400.64 g/mol. Its IUPAC name is 1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane.

Molecular Properties

Compound Name1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane
PubChem CID101294828
Molecular FormulaC24H48O4
Molecular Weight400.64 g/mol
Exact Mass400.36
IUPAC Name1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane
SMILESCCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)CC(C)CC(C)C1
InChIInChI=1S/C24H48O4/c1-9-15-22(11-3,12-4)25-27-24(18-20(7)17-21(8)19-24)28-26-23(13-5,14-6)16-10-2/h20-21H,9-19H2,1-8H3
InChIKeyJKZVHKSSEYRHMI-UHFFFAOYSA-N
XLogP7.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.64
LogP ≤ 57.75
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)-4-methylcyclohexane
CID 101294820
1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane
CID 101294836
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-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane
CID 101294782
2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane
CID 101294833
1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane
CID 101294775
3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane
CID 101294678
5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane
CID 101294788
1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane
CID 101294749
1,1-diethyl-3,5-dimethylcyclohexane
CID 91010762
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane
CID 159354799

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane?
The IUPAC name of 1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane (CID 101294828) is 1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane.
What is the SMILES notation for 1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane?
The canonical SMILES for 1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane is CCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)CC(C)CC(C)C1.
What is the InChIKey of 1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane?
The InChIKey is JKZVHKSSEYRHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O4/c1-9-15-22(11-3,12-4)25-27-24(18-20(7)17-21(8)19-24)28-26-23(13-5,14-6)16-10-2/h20-21H,9-19H2,1-8H3.
What are the key properties of 1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane?
1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane has a molecular weight of 400.64 g/mol, XLogP of 7.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane is sourced from PubChem (CID 101294828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).