1-tert-butylperoxy-1-methoxycyclohexane

C11H22O3 — CID 14573035

IUPAC1-tert-butylperoxy-1-methoxycyclohexane
SMILESCOC1(OOC(C)(C)C)CCCCC1
InChIInChI=1S/C11H22O3/c1-10(2,3)13-14-11(12-4)8-6-5-7-9-11/h5-9H2,1-4H3
InChIKeyYWBXHUFGIKQLKZ-UHFFFAOYSA-N
MW202.29 g/mol
LogP3.04
Rot. Bonds3

About 1-tert-butylperoxy-1-methoxycyclohexane

1-tert-butylperoxy-1-methoxycyclohexane (PubChem CID 14573035) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 1-tert-butylperoxy-1-methoxycyclohexane.

Molecular Properties

Compound Name1-tert-butylperoxy-1-methoxycyclohexane
PubChem CID14573035
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name1-tert-butylperoxy-1-methoxycyclohexane
SMILESCOC1(OOC(C)(C)C)CCCCC1
InChIInChI=1S/C11H22O3/c1-10(2,3)13-14-11(12-4)8-6-5-7-9-11/h5-9H2,1-4H3
InChIKeyYWBXHUFGIKQLKZ-UHFFFAOYSA-N
XLogP3.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
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 1-tert-butylperoxy-1-methoxycyclohexane?
The IUPAC name of 1-tert-butylperoxy-1-methoxycyclohexane (CID 14573035) is 1-tert-butylperoxy-1-methoxycyclohexane.
What is the SMILES notation for 1-tert-butylperoxy-1-methoxycyclohexane?
The canonical SMILES for 1-tert-butylperoxy-1-methoxycyclohexane is COC1(OOC(C)(C)C)CCCCC1.
What is the InChIKey of 1-tert-butylperoxy-1-methoxycyclohexane?
The InChIKey is YWBXHUFGIKQLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-10(2,3)13-14-11(12-4)8-6-5-7-9-11/h5-9H2,1-4H3.
What are the key properties of 1-tert-butylperoxy-1-methoxycyclohexane?
1-tert-butylperoxy-1-methoxycyclohexane has a molecular weight of 202.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxy-1-methoxycyclohexane is sourced from PubChem (CID 14573035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).