2-butyl-1,1-bis(tert-butylperoxy)cyclohexane

C18H36O4 — CID 87794362

IUPAC2-butyl-1,1-bis(tert-butylperoxy)cyclohexane
SMILESCCCCC1CCCCC1(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C18H36O4/c1-8-9-12-15-13-10-11-14-18(15,21-19-16(2,3)4)22-20-17(5,6)7/h15H,8-14H2,1-7H3
InChIKeyFUQYSRIJSFLKGY-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.56
Rot. Bonds7

About 2-butyl-1,1-bis(tert-butylperoxy)cyclohexane

2-butyl-1,1-bis(tert-butylperoxy)cyclohexane (PubChem CID 87794362) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 2-butyl-1,1-bis(tert-butylperoxy)cyclohexane.

Molecular Properties

Compound Name2-butyl-1,1-bis(tert-butylperoxy)cyclohexane
PubChem CID87794362
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name2-butyl-1,1-bis(tert-butylperoxy)cyclohexane
SMILESCCCCC1CCCCC1(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C18H36O4/c1-8-9-12-15-13-10-11-14-18(15,21-19-16(2,3)4)22-20-17(5,6)7/h15H,8-14H2,1-7H3
InChIKeyFUQYSRIJSFLKGY-UHFFFAOYSA-N
XLogP5.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.56
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'}

Analyze 2-butyl-1,1-bis(tert-butylperoxy)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dimethoxy-2-octylcyclododecane
CID 134883102
[2-butyl-1-(hydroxymethyl)cyclohexyl]methanol
CID 18784276
3-(2,2-dimethoxycyclohexyl)propan-1-ol
CID 10352822
2-butyl-1-methyl-1-methylsulfanylcyclohexane
CID 139397086
azane;2-butyl-1,1-dimethylcyclopentane
CID 174501444
2-heptyl-1,1-dimethylcycloundecane
CID 174977900
1-tert-butyl-1-methyl-2-propylcyclohexane
CID 163211328
1,2-dibutyl-1-cyclopentylcyclopentane
CID 174805114
4-octylspiro[4.5]decane
CID 139968258
2-hexyl-1,1-dimethoxycyclobutane
CID 11412991
CID 174821997
CID 174821997
2,3,4-trimethyl-1,1-bis(3-methylheptan-3-ylperoxy)cyclohexane
CID 101294864

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,1-bis(tert-butylperoxy)cyclohexane?
The IUPAC name of 2-butyl-1,1-bis(tert-butylperoxy)cyclohexane (CID 87794362) is 2-butyl-1,1-bis(tert-butylperoxy)cyclohexane.
What is the SMILES notation for 2-butyl-1,1-bis(tert-butylperoxy)cyclohexane?
The canonical SMILES for 2-butyl-1,1-bis(tert-butylperoxy)cyclohexane is CCCCC1CCCCC1(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 2-butyl-1,1-bis(tert-butylperoxy)cyclohexane?
The InChIKey is FUQYSRIJSFLKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-8-9-12-15-13-10-11-14-18(15,21-19-16(2,3)4)22-20-17(5,6)7/h15H,8-14H2,1-7H3.
What are the key properties of 2-butyl-1,1-bis(tert-butylperoxy)cyclohexane?
2-butyl-1,1-bis(tert-butylperoxy)cyclohexane has a molecular weight of 316.48 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,1-bis(tert-butylperoxy)cyclohexane is sourced from PubChem (CID 87794362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).