1-(1-hydroperoxyethyl)-3-methylcyclobutane

C7H14O2 — CID 88563840

IUPAC1-(1-hydroperoxyethyl)-3-methylcyclobutane
SMILESCC1CC(C(C)OO)C1
InChIInChI=1S/C7H14O2/c1-5-3-7(4-5)6(2)9-8/h5-8H,3-4H2,1-2H3
InChIKeyATKDYJIYQMXIGN-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.91
Rot. Bonds2

About 1-(1-hydroperoxyethyl)-3-methylcyclobutane

1-(1-hydroperoxyethyl)-3-methylcyclobutane (PubChem CID 88563840) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 1-(1-hydroperoxyethyl)-3-methylcyclobutane.

Molecular Properties

Compound Name1-(1-hydroperoxyethyl)-3-methylcyclobutane
PubChem CID88563840
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name1-(1-hydroperoxyethyl)-3-methylcyclobutane
SMILESCC1CC(C(C)OO)C1
InChIInChI=1S/C7H14O2/c1-5-3-7(4-5)6(2)9-8/h5-8H,3-4H2,1-2H3
InChIKeyATKDYJIYQMXIGN-UHFFFAOYSA-N
XLogP1.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-hydroperoxyethyl)-3-methylcyclobutane?
The IUPAC name of 1-(1-hydroperoxyethyl)-3-methylcyclobutane (CID 88563840) is 1-(1-hydroperoxyethyl)-3-methylcyclobutane.
What is the SMILES notation for 1-(1-hydroperoxyethyl)-3-methylcyclobutane?
The canonical SMILES for 1-(1-hydroperoxyethyl)-3-methylcyclobutane is CC1CC(C(C)OO)C1.
What is the InChIKey of 1-(1-hydroperoxyethyl)-3-methylcyclobutane?
The InChIKey is ATKDYJIYQMXIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-5-3-7(4-5)6(2)9-8/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(1-hydroperoxyethyl)-3-methylcyclobutane?
1-(1-hydroperoxyethyl)-3-methylcyclobutane has a molecular weight of 130.19 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroperoxyethyl)-3-methylcyclobutane is sourced from PubChem (CID 88563840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).