1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane

C23H46O4 — CID 101294749

IUPAC1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane
SMILESCCCC(C)(CC)OOC1(OOC(C)(CC)CCC)CC(C)CCC1(C)C
InChIInChI=1S/C23H46O4/c1-10-15-21(8,12-3)24-26-23(18-19(5)14-17-20(23,6)7)27-25-22(9,13-4)16-11-2/h19H,10-18H2,1-9H3
InChIKeyFHMDNJOMUNIULW-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.36
Rot. Bonds12

About 1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane

1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane (PubChem CID 101294749) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane.

Molecular Properties

Compound Name1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane
PubChem CID101294749
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane
SMILESCCCC(C)(CC)OOC1(OOC(C)(CC)CCC)CC(C)CCC1(C)C
InChIInChI=1S/C23H46O4/c1-10-15-21(8,12-3)24-26-23(18-19(5)14-17-20(23,6)7)27-25-22(9,13-4)16-11-2/h19H,10-18H2,1-9H3
InChIKeyFHMDNJOMUNIULW-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

2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane
CID 88767661
3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane
CID 101294678
1,3-dimethyl-1-(2-methylpentan-2-yl)cyclopentane
CID 123191359
1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane
CID 101294820
2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane
CID 101294864
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-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane
CID 141049093
2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
CID 101294802
1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,6-trimethylcyclohexane
CID 101294837
2-[(2-amino-4-methylheptan-4-yl)oxymethyl]-1-methylcyclobutan-1-amine
CID 167227428
1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane
CID 101294765

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane?
The IUPAC name of 1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane (CID 101294749) is 1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane.
What is the SMILES notation for 1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane?
The canonical SMILES for 1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane is CCCC(C)(CC)OOC1(OOC(C)(CC)CCC)CC(C)CCC1(C)C.
What is the InChIKey of 1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane?
The InChIKey is FHMDNJOMUNIULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-10-15-21(8,12-3)24-26-23(18-19(5)14-17-20(23,6)7)27-25-22(9,13-4)16-11-2/h19H,10-18H2,1-9H3.
What are the key properties of 1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane?
1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane 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 1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane is sourced from PubChem (CID 101294749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).