1-ethylperoxyethanol

C4H10O3 — CID 20568476

IUPAC1-ethylperoxyethanol
SMILESCCOOC(C)O
InChIInChI=1S/C4H10O3/c1-3-6-7-4(2)5/h4-5H,3H2,1-2H3
InChIKeyQISSFLIOQWXNAW-UHFFFAOYSA-N
MW106.12 g/mol
LogP0.29
Rot. Bonds3

About 1-ethylperoxyethanol

1-ethylperoxyethanol (PubChem CID 20568476) has the molecular formula C4H10O3 and a molecular weight of 106.12 g/mol. Its IUPAC name is 1-ethylperoxyethanol.

Molecular Properties

Compound Name1-ethylperoxyethanol
PubChem CID20568476
Molecular FormulaC4H10O3
Molecular Weight106.12 g/mol
Exact Mass106.06
IUPAC Name1-ethylperoxyethanol
SMILESCCOOC(C)O
InChIInChI=1S/C4H10O3/c1-3-6-7-4(2)5/h4-5H,3H2,1-2H3
InChIKeyQISSFLIOQWXNAW-UHFFFAOYSA-N
XLogP0.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.12
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethylperoxyethanol?
The IUPAC name of 1-ethylperoxyethanol (CID 20568476) is 1-ethylperoxyethanol.
What is the SMILES notation for 1-ethylperoxyethanol?
The canonical SMILES for 1-ethylperoxyethanol is CCOOC(C)O.
What is the InChIKey of 1-ethylperoxyethanol?
The InChIKey is QISSFLIOQWXNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3/c1-3-6-7-4(2)5/h4-5H,3H2,1-2H3.
What are the key properties of 1-ethylperoxyethanol?
1-ethylperoxyethanol has a molecular weight of 106.12 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylperoxyethanol is sourced from PubChem (CID 20568476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).