1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane

C11H22O4 — CID 154714550

IUPAC1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane
SMILESCCC(C)(C)C1CCC(OO)(OO)CC1
InChIInChI=1S/C11H22O4/c1-4-10(2,3)9-5-7-11(14-12,15-13)8-6-9/h9,12-13H,4-8H2,1-3H3
InChIKeyRBDHCSQWUJHBEO-UHFFFAOYSA-N
MW218.29 g/mol
LogP3.29
Rot. Bonds4

About 1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane

1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane (PubChem CID 154714550) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane.

Molecular Properties

Compound Name1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane
PubChem CID154714550
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane
SMILESCCC(C)(C)C1CCC(OO)(OO)CC1
InChIInChI=1S/C11H22O4/c1-4-10(2,3)9-5-7-11(14-12,15-13)8-6-9/h9,12-13H,4-8H2,1-3H3
InChIKeyRBDHCSQWUJHBEO-UHFFFAOYSA-N
XLogP3.29
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 53.29
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 1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane?
The IUPAC name of 1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane (CID 154714550) is 1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane.
What is the SMILES notation for 1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane?
The canonical SMILES for 1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane is CCC(C)(C)C1CCC(OO)(OO)CC1.
What is the InChIKey of 1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane?
The InChIKey is RBDHCSQWUJHBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-4-10(2,3)9-5-7-11(14-12,15-13)8-6-9/h9,12-13H,4-8H2,1-3H3.
What are the key properties of 1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane?
1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane has a molecular weight of 218.29 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane is sourced from PubChem (CID 154714550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).