1,1-dihydroperoxyethane

C2H6O4 — CID 90713887

IUPAC1,1-dihydroperoxyethane
SMILESCC(OO)OO
InChIInChI=1S/C2H6O4/c1-2(5-3)6-4/h2-4H,1H3
InChIKeyKVFLZSZJBRWQJK-UHFFFAOYSA-N
MW94.07 g/mol
LogP0.31
Rot. Bonds2

About 1,1-dihydroperoxyethane

1,1-dihydroperoxyethane (PubChem CID 90713887) has the molecular formula C2H6O4 and a molecular weight of 94.07 g/mol. Its IUPAC name is 1,1-dihydroperoxyethane.

Molecular Properties

Compound Name1,1-dihydroperoxyethane
PubChem CID90713887
Molecular FormulaC2H6O4
Molecular Weight94.07 g/mol
Exact Mass94.03
IUPAC Name1,1-dihydroperoxyethane
SMILESCC(OO)OO
InChIInChI=1S/C2H6O4/c1-2(5-3)6-4/h2-4H,1H3
InChIKeyKVFLZSZJBRWQJK-UHFFFAOYSA-N
XLogP0.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.07
LogP ≤ 50.31
H-Bond Donors ≤ 52
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-dihydroperoxyethane?
The IUPAC name of 1,1-dihydroperoxyethane (CID 90713887) is 1,1-dihydroperoxyethane.
What is the SMILES notation for 1,1-dihydroperoxyethane?
The canonical SMILES for 1,1-dihydroperoxyethane is CC(OO)OO.
What is the InChIKey of 1,1-dihydroperoxyethane?
The InChIKey is KVFLZSZJBRWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4/c1-2(5-3)6-4/h2-4H,1H3.
What are the key properties of 1,1-dihydroperoxyethane?
1,1-dihydroperoxyethane has a molecular weight of 94.07 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroperoxyethane is sourced from PubChem (CID 90713887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).