1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane

C23H46O4 — CID 101294820

IUPAC1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane
SMILESCCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)CCC(C)CC1
InChIInChI=1S/C23H46O4/c1-8-16-21(10-3,11-4)24-26-23(18-14-20(7)15-19-23)27-25-22(12-5,13-6)17-9-2/h20H,8-19H2,1-7H3
InChIKeyZZTVDZGYSCEJBV-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.51
Rot. Bonds14

About 1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane

1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane (PubChem CID 101294820) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane.

Molecular Properties

Compound Name1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane
PubChem CID101294820
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane
SMILESCCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)CCC(C)CC1
InChIInChI=1S/C23H46O4/c1-8-16-21(10-3,11-4)24-26-23(18-14-20(7)15-19-23)27-25-22(12-5,13-6)17-9-2/h20H,8-19H2,1-7H3
InChIKeyZZTVDZGYSCEJBV-UHFFFAOYSA-N
XLogP7.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.51
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)-3,5-dimethylcyclohexane
CID 101294828
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
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)-2,3,5-trimethylcyclohexane
CID 101294836
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
3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane
CID 101294678
3,9-dimethylspiro[5.5]undecane
CID 20825106
1,1-bis(3-ethylpentan-3-ylperoxy)-2,3,5-trimethylcyclohexane
CID 101294782
1,3-dimethyl-1-(2-methylpentan-2-yl)cyclopentane
CID 123191359

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane?
The IUPAC name of 1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane (CID 101294820) is 1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane.
What is the SMILES notation for 1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane?
The canonical SMILES for 1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane is CCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)CCC(C)CC1.
What is the InChIKey of 1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane?
The InChIKey is ZZTVDZGYSCEJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-8-16-21(10-3,11-4)24-26-23(18-14-20(7)15-19-23)27-25-22(12-5,13-6)17-9-2/h20H,8-19H2,1-7H3.
What are the key properties of 1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane?
1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane has a molecular weight of 386.62 g/mol, XLogP of 7.51, 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)-4-methylcyclohexane is sourced from PubChem (CID 101294820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).