1-tert-butyl-4-hydroperoxycyclohexane

C10H20O2 — CID 14814466

IUPAC1-tert-butyl-4-hydroperoxycyclohexane
SMILESCC(C)(C)C1CCC(OO)CC1
InChIInChI=1S/C10H20O2/c1-10(2,3)8-4-6-9(12-11)7-5-8/h8-9,11H,4-7H2,1-3H3
InChIKeyYGFQGGXZBOOSGD-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.08
Rot. Bonds1

About 1-tert-butyl-4-hydroperoxycyclohexane

1-tert-butyl-4-hydroperoxycyclohexane (PubChem CID 14814466) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-tert-butyl-4-hydroperoxycyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-hydroperoxycyclohexane
PubChem CID14814466
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name1-tert-butyl-4-hydroperoxycyclohexane
SMILESCC(C)(C)C1CCC(OO)CC1
InChIInChI=1S/C10H20O2/c1-10(2,3)8-4-6-9(12-11)7-5-8/h8-9,11H,4-7H2,1-3H3
InChIKeyYGFQGGXZBOOSGD-UHFFFAOYSA-N
XLogP3.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-hydroperoxycyclohexane 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

4-tert-Butylcyclohexanol
CID 7391
Hydrogenated bisphenol a
CID 94932
Cyclohexanol, 4-(1,1-dimethylpropyl)-
CID 79302
1-Ethoxy-4-(2-methylbutan-2-yl)cyclohexane
CID 18974564
1-Methoxy-4-tert-pentylcyclohexane
CID 3420996
1-Tert-butyl-4-methoxycyclohexane
CID 139997
1-Methoxy-4-(propan-2-yl)cyclohexane
CID 23594959
4-Tert-butyl-1,1-bis(methylperoxy)cyclohexane
CID 11064300
4-tert-Butylcyclohexane-1,1-diperoxol
CID 16750617
Butyl-peroxy-3,3,5-trimethyl cyclohexane
CID 18615335
Sodium 4-tert-butylcyclohexan-1-olate
CID 23680198
4-Tert-butyl-1-hydroperoxy-1-methoxycyclohexane
CID 59188729

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-hydroperoxycyclohexane?
The IUPAC name of 1-tert-butyl-4-hydroperoxycyclohexane (CID 14814466) is 1-tert-butyl-4-hydroperoxycyclohexane.
What is the SMILES notation for 1-tert-butyl-4-hydroperoxycyclohexane?
The canonical SMILES for 1-tert-butyl-4-hydroperoxycyclohexane is CC(C)(C)C1CCC(OO)CC1.
What is the InChIKey of 1-tert-butyl-4-hydroperoxycyclohexane?
The InChIKey is YGFQGGXZBOOSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-10(2,3)8-4-6-9(12-11)7-5-8/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-hydroperoxycyclohexane?
1-tert-butyl-4-hydroperoxycyclohexane has a molecular weight of 172.27 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-hydroperoxycyclohexane is sourced from PubChem (CID 14814466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).