1-ethylperoxybutan-1-ol

C6H14O3 — CID 158806770

IUPAC1-ethylperoxybutan-1-ol
SMILESCCCC(O)OOCC
InChIInChI=1S/C6H14O3/c1-3-5-6(7)9-8-4-2/h6-7H,3-5H2,1-2H3
InChIKeyIUECCEPDXDDUSA-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.07
Rot. Bonds5

About 1-ethylperoxybutan-1-ol

1-ethylperoxybutan-1-ol (PubChem CID 158806770) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is 1-ethylperoxybutan-1-ol.

Molecular Properties

Compound Name1-ethylperoxybutan-1-ol
PubChem CID158806770
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Name1-ethylperoxybutan-1-ol
SMILESCCCC(O)OOCC
InChIInChI=1S/C6H14O3/c1-3-5-6(7)9-8-4-2/h6-7H,3-5H2,1-2H3
InChIKeyIUECCEPDXDDUSA-UHFFFAOYSA-N
XLogP1.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.07
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-ethylperoxybutan-1-ol?
The IUPAC name of 1-ethylperoxybutan-1-ol (CID 158806770) is 1-ethylperoxybutan-1-ol.
What is the SMILES notation for 1-ethylperoxybutan-1-ol?
The canonical SMILES for 1-ethylperoxybutan-1-ol is CCCC(O)OOCC.
What is the InChIKey of 1-ethylperoxybutan-1-ol?
The InChIKey is IUECCEPDXDDUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-3-5-6(7)9-8-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-ethylperoxybutan-1-ol?
1-ethylperoxybutan-1-ol has a molecular weight of 134.18 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylperoxybutan-1-ol is sourced from PubChem (CID 158806770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).