1-(1-hydroxyethylperoxy)ethanol

C4H10O4 — CID 54085263

IUPAC1-(1-hydroxyethylperoxy)ethanol
SMILESCC(O)OOC(C)O
InChIInChI=1S/C4H10O4/c1-3(5)7-8-4(2)6/h3-6H,1-2H3
InChIKeyMHXULVADFCJJOZ-UHFFFAOYSA-N
MW122.12 g/mol
LogP-0.39
Rot. Bonds3

About 1-(1-hydroxyethylperoxy)ethanol

1-(1-hydroxyethylperoxy)ethanol (PubChem CID 54085263) has the molecular formula C4H10O4 and a molecular weight of 122.12 g/mol. Its IUPAC name is 1-(1-hydroxyethylperoxy)ethanol.

Molecular Properties

Compound Name1-(1-hydroxyethylperoxy)ethanol
PubChem CID54085263
Molecular FormulaC4H10O4
Molecular Weight122.12 g/mol
Exact Mass122.06
IUPAC Name1-(1-hydroxyethylperoxy)ethanol
SMILESCC(O)OOC(C)O
InChIInChI=1S/C4H10O4/c1-3(5)7-8-4(2)6/h3-6H,1-2H3
InChIKeyMHXULVADFCJJOZ-UHFFFAOYSA-N
XLogP-0.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 5-0.39
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'}

Analyze 1-(1-hydroxyethylperoxy)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethylperoxy)ethanol?
The IUPAC name of 1-(1-hydroxyethylperoxy)ethanol (CID 54085263) is 1-(1-hydroxyethylperoxy)ethanol.
What is the SMILES notation for 1-(1-hydroxyethylperoxy)ethanol?
The canonical SMILES for 1-(1-hydroxyethylperoxy)ethanol is CC(O)OOC(C)O.
What is the InChIKey of 1-(1-hydroxyethylperoxy)ethanol?
The InChIKey is MHXULVADFCJJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4/c1-3(5)7-8-4(2)6/h3-6H,1-2H3.
What are the key properties of 1-(1-hydroxyethylperoxy)ethanol?
1-(1-hydroxyethylperoxy)ethanol has a molecular weight of 122.12 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethylperoxy)ethanol is sourced from PubChem (CID 54085263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).