4-tert-butyl-1,1-dihydroperoxycyclohexane

C10H20O4 — CID 16750617

IUPAC4-tert-butyl-1,1-dihydroperoxycyclohexane
SMILESCC(C)(C)C1CCC(OO)(OO)CC1
InChIInChI=1S/C10H20O4/c1-9(2,3)8-4-6-10(13-11,14-12)7-5-8/h8,11-12H,4-7H2,1-3H3
InChIKeyLWGYYSIEPWXJMS-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.90
Rot. Bonds2

About 4-tert-butyl-1,1-dihydroperoxycyclohexane

4-tert-butyl-1,1-dihydroperoxycyclohexane (PubChem CID 16750617) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-tert-butyl-1,1-dihydroperoxycyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1,1-dihydroperoxycyclohexane
PubChem CID16750617
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name4-tert-butyl-1,1-dihydroperoxycyclohexane
SMILESCC(C)(C)C1CCC(OO)(OO)CC1
InChIInChI=1S/C10H20O4/c1-9(2,3)8-4-6-10(13-11,14-12)7-5-8/h8,11-12H,4-7H2,1-3H3
InChIKeyLWGYYSIEPWXJMS-UHFFFAOYSA-N
XLogP2.90
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,1-dihydroperoxycyclohexane?
The IUPAC name of 4-tert-butyl-1,1-dihydroperoxycyclohexane (CID 16750617) is 4-tert-butyl-1,1-dihydroperoxycyclohexane.
What is the SMILES notation for 4-tert-butyl-1,1-dihydroperoxycyclohexane?
The canonical SMILES for 4-tert-butyl-1,1-dihydroperoxycyclohexane is CC(C)(C)C1CCC(OO)(OO)CC1.
What is the InChIKey of 4-tert-butyl-1,1-dihydroperoxycyclohexane?
The InChIKey is LWGYYSIEPWXJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-9(2,3)8-4-6-10(13-11,14-12)7-5-8/h8,11-12H,4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-1,1-dihydroperoxycyclohexane?
4-tert-butyl-1,1-dihydroperoxycyclohexane has a molecular weight of 204.27 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,1-dihydroperoxycyclohexane is sourced from PubChem (CID 16750617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).