2-(methylperoxymethoxy)butane

C6H14O3 — CID 21334100

IUPAC2-(methylperoxymethoxy)butane
SMILESCCC(C)OCOOC
InChIInChI=1S/C6H14O3/c1-4-6(2)8-5-9-7-3/h6H,4-5H2,1-3H3
InChIKeyVMIRQYRFPCMOJS-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.34
Rot. Bonds5

About 2-(methylperoxymethoxy)butane

2-(methylperoxymethoxy)butane (PubChem CID 21334100) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is 2-(methylperoxymethoxy)butane.

Molecular Properties

Compound Name2-(methylperoxymethoxy)butane
PubChem CID21334100
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Name2-(methylperoxymethoxy)butane
SMILESCCC(C)OCOOC
InChIInChI=1S/C6H14O3/c1-4-6(2)8-5-9-7-3/h6H,4-5H2,1-3H3
InChIKeyVMIRQYRFPCMOJS-UHFFFAOYSA-N
XLogP1.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(methylperoxymethoxy)butane?
The IUPAC name of 2-(methylperoxymethoxy)butane (CID 21334100) is 2-(methylperoxymethoxy)butane.
What is the SMILES notation for 2-(methylperoxymethoxy)butane?
The canonical SMILES for 2-(methylperoxymethoxy)butane is CCC(C)OCOOC.
What is the InChIKey of 2-(methylperoxymethoxy)butane?
The InChIKey is VMIRQYRFPCMOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-4-6(2)8-5-9-7-3/h6H,4-5H2,1-3H3.
What are the key properties of 2-(methylperoxymethoxy)butane?
2-(methylperoxymethoxy)butane has a molecular weight of 134.18 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylperoxymethoxy)butane is sourced from PubChem (CID 21334100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).