4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane

C13H26O4 — CID 11075753

IUPAC4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane
SMILESCOCCOC1(OO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H26O4/c1-12(2,3)11-5-7-13(17-14,8-6-11)16-10-9-15-4/h11,14H,5-10H2,1-4H3
InChIKeyYCIYQDJJVLCXEL-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.07
Rot. Bonds5

About 4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane

4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane (PubChem CID 11075753) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane
PubChem CID11075753
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane
SMILESCOCCOC1(OO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H26O4/c1-12(2,3)11-5-7-13(17-14,8-6-11)16-10-9-15-4/h11,14H,5-10H2,1-4H3
InChIKeyYCIYQDJJVLCXEL-UHFFFAOYSA-N
XLogP3.07
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1,4-Dioxaspiro[4.5]decane, 8-(1,1-dimethylethyl)-
CID 75208
1,4-Dioxaspiro(4.5)decane, 8-(1,1-dimethylethyl)-2-methyl-
CID 112488
8-(1,1-Dimethylethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane
CID 6454394
4-tert-Butylcyclohexanone diethyl acetal
CID 137253
4-Tert-butyl-1-hydroperoxy-1-methoxycyclohexane
CID 59188729
1-Tert-butyl-4-(2-methoxyethoxymethoxy)cyclohexane
CID 12776570
4-Tert-butyl-1-ethoxy-1-hydroperoxycyclohexane
CID 17753133
8-Tert-butyl-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 11746337
(4-Tert-butylcyclohexyl) hydroxy carbonate
CID 20238206
1-[2,2-Bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane
CID 20507406
(4-Tert-butylcyclohexyl) carboxyoxy carbonate
CID 21161912
8,8-Di(propan-2-yl)-1,4-dioxaspiro[4.5]decane
CID 58233689

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane?
The IUPAC name of 4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane (CID 11075753) is 4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane?
The canonical SMILES for 4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane is COCCOC1(OO)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane?
The InChIKey is YCIYQDJJVLCXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-12(2,3)11-5-7-13(17-14,8-6-11)16-10-9-15-4/h11,14H,5-10H2,1-4H3.
What are the key properties of 4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane?
4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane has a molecular weight of 246.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane is sourced from PubChem (CID 11075753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).