1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane

C23H46O4 — CID 159354799

IUPAC1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane
SMILESC1CCCCC1.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C17H34O4.C6H12/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;1-2-4-6-5-3-1/h13H,10-12H2,1-9H3;1-6H2
InChIKeyLHUCLXKBDFJCNJ-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.36
Rot. Bonds4

About 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane

1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane (PubChem CID 159354799) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane
PubChem CID159354799
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane
SMILESC1CCCCC1.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C17H34O4.C6H12/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;1-2-4-6-5-3-1/h13H,10-12H2,1-9H3;1-6H2
InChIKeyLHUCLXKBDFJCNJ-UHFFFAOYSA-N
XLogP7.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
CID 87098085
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol
CID 174876592
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one
CID 121300201
1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane
CID 170030158
1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane
CID 160789281
1,1-bis(tert-butylperoxy)cyclododecane
CID 14949973
3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid
CID 152662622
1-tert-butylperoxy-1-methoxycyclohexane
CID 14573035
1,1,3-trimethylcyclobutane
CID 12656861
1,1-bis(tert-butylperoxy)cyclohexane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate;ethyl 3,3-bis(tert-butylperoxy)butanoate;ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane
CID 173370344
2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane
CID 88767661
3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 165470114

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane?
The IUPAC name of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane (CID 159354799) is 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane?
The canonical SMILES for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane is C1CCCCC1.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1.
What is the InChIKey of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane?
The InChIKey is LHUCLXKBDFJCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4.C6H12/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;1-2-4-6-5-3-1/h13H,10-12H2,1-9H3;1-6H2.
What are the key properties of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane?
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane has a molecular weight of 386.62 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane is sourced from PubChem (CID 159354799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).