4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane

C11H22O3 — CID 59188729

IUPAC4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane
SMILESCOC1(OO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C11H22O3/c1-10(2,3)9-5-7-11(13-4,14-12)8-6-9/h9,12H,5-8H2,1-4H3
InChIKeyKTIHKQQAWYZTTJ-UHFFFAOYSA-N
MW202.29 g/mol
LogP3.06
Rot. Bonds2

About 4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane

4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane (PubChem CID 59188729) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane
PubChem CID59188729
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane
SMILESCOC1(OO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C11H22O3/c1-10(2,3)9-5-7-11(13-4,14-12)8-6-9/h9,12H,5-8H2,1-4H3
InChIKeyKTIHKQQAWYZTTJ-UHFFFAOYSA-N
XLogP3.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroperoxy-1-methoxycyclohexane?
The IUPAC name of 4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane (CID 59188729) is 4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane.
What is the SMILES notation for 4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane?
The canonical SMILES for 4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane is COC1(OO)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane?
The InChIKey is KTIHKQQAWYZTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-10(2,3)9-5-7-11(13-4,14-12)8-6-9/h9,12H,5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane?
4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane has a molecular weight of 202.29 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-hydroperoxy-1-methoxycyclohexane is sourced from PubChem (CID 59188729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).