1,1-bis(methylperoxy)ethane

C4H10O4 — CID 18956971

IUPAC1,1-bis(methylperoxy)ethane
SMILESCOOC(C)OOC
InChIInChI=1S/C4H10O4/c1-4(7-5-2)8-6-3/h4H,1-3H3
InChIKeyWUCXTDGISXQSPY-UHFFFAOYSA-N
MW122.12 g/mol
LogP0.49
Rot. Bonds4

About 1,1-bis(methylperoxy)ethane

1,1-bis(methylperoxy)ethane (PubChem CID 18956971) has the molecular formula C4H10O4 and a molecular weight of 122.12 g/mol. Its IUPAC name is 1,1-bis(methylperoxy)ethane.

Molecular Properties

Compound Name1,1-bis(methylperoxy)ethane
PubChem CID18956971
Molecular FormulaC4H10O4
Molecular Weight122.12 g/mol
Exact Mass122.06
IUPAC Name1,1-bis(methylperoxy)ethane
SMILESCOOC(C)OOC
InChIInChI=1S/C4H10O4/c1-4(7-5-2)8-6-3/h4H,1-3H3
InChIKeyWUCXTDGISXQSPY-UHFFFAOYSA-N
XLogP0.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,1-bis(methylperoxy)ethane?
The IUPAC name of 1,1-bis(methylperoxy)ethane (CID 18956971) is 1,1-bis(methylperoxy)ethane.
What is the SMILES notation for 1,1-bis(methylperoxy)ethane?
The canonical SMILES for 1,1-bis(methylperoxy)ethane is COOC(C)OOC.
What is the InChIKey of 1,1-bis(methylperoxy)ethane?
The InChIKey is WUCXTDGISXQSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4/c1-4(7-5-2)8-6-3/h4H,1-3H3.
What are the key properties of 1,1-bis(methylperoxy)ethane?
1,1-bis(methylperoxy)ethane has a molecular weight of 122.12 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(methylperoxy)ethane is sourced from PubChem (CID 18956971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).