1-ethylperoxy-1-hydroperoxyethane

C4H10O4 — CID 3035689

IUPAC1-ethylperoxy-1-hydroperoxyethane
SMILESCCOOC(C)OO
InChIInChI=1S/C4H10O4/c1-3-6-8-4(2)7-5/h4-5H,3H2,1-2H3
InChIKeyPKLRNOIIJPCHSR-UHFFFAOYSA-N
MW122.12 g/mol
LogP0.79
Rot. Bonds4

About 1-ethylperoxy-1-hydroperoxyethane

1-ethylperoxy-1-hydroperoxyethane (PubChem CID 3035689) has the molecular formula C4H10O4 and a molecular weight of 122.12 g/mol. Its IUPAC name is 1-ethylperoxy-1-hydroperoxyethane.

Molecular Properties

Compound Name1-ethylperoxy-1-hydroperoxyethane
PubChem CID3035689
Molecular FormulaC4H10O4
Molecular Weight122.12 g/mol
Exact Mass122.06
IUPAC Name1-ethylperoxy-1-hydroperoxyethane
SMILESCCOOC(C)OO
InChIInChI=1S/C4H10O4/c1-3-6-8-4(2)7-5/h4-5H,3H2,1-2H3
InChIKeyPKLRNOIIJPCHSR-UHFFFAOYSA-N
XLogP0.79
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 50.79
H-Bond Donors ≤ 51
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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Related Compounds

(1R)-1-ethylperoxy-1-hydroperoxyethane
CID 97297261
3,6-Dimethyl-1,2,4,5-tetroxane
CID 14267653
1,1-Dihydroperoxypropane
CID 19601934
1,1'-Peroxydi(ethan-1-ol)
CID 54085263
1,1-Dihydroperoxybutane
CID 89612891
1-Hydroperoxy-1-(1-hydroperoxyethylperoxy)ethane
CID 89613031
1,1-Dihydroperoxyethane
CID 90713887
Acetaldehyde bis(ethoxy)acetal
CID 129812802
1,1-Bis(methylperoxy)ethane
CID 18956971
Bis(ethylperoxy)methylperoxyethane
CID 20042707
1-Methoxy-1-(1-methoxyethoxyperoxy)ethane
CID 20485324
1-Ethylperoxyethanol
CID 20568476

Frequently Asked Questions

What is the IUPAC name of 1-ethylperoxy-1-hydroperoxyethane?
The IUPAC name of 1-ethylperoxy-1-hydroperoxyethane (CID 3035689) is 1-ethylperoxy-1-hydroperoxyethane.
What is the SMILES notation for 1-ethylperoxy-1-hydroperoxyethane?
The canonical SMILES for 1-ethylperoxy-1-hydroperoxyethane is CCOOC(C)OO.
What is the InChIKey of 1-ethylperoxy-1-hydroperoxyethane?
The InChIKey is PKLRNOIIJPCHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4/c1-3-6-8-4(2)7-5/h4-5H,3H2,1-2H3.
What are the key properties of 1-ethylperoxy-1-hydroperoxyethane?
1-ethylperoxy-1-hydroperoxyethane has a molecular weight of 122.12 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylperoxy-1-hydroperoxyethane is sourced from PubChem (CID 3035689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).