1-ethylperoxypropane

C5H12O2 — CID 23289207

IUPAC1-ethylperoxypropane
SMILESCCCOOCC
InChIInChI=1S/C5H12O2/c1-3-5-7-6-4-2/h3-5H2,1-2H3
InChIKeyGMQOFXUAEGKBFW-UHFFFAOYSA-N
MW104.15 g/mol
LogP1.36
Rot. Bonds4

About 1-ethylperoxypropane

1-ethylperoxypropane (PubChem CID 23289207) has the molecular formula C5H12O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is 1-ethylperoxypropane.

Molecular Properties

Compound Name1-ethylperoxypropane
PubChem CID23289207
Molecular FormulaC5H12O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Name1-ethylperoxypropane
SMILESCCCOOCC
InChIInChI=1S/C5H12O2/c1-3-5-7-6-4-2/h3-5H2,1-2H3
InChIKeyGMQOFXUAEGKBFW-UHFFFAOYSA-N
XLogP1.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-ethylperoxypropane?
The IUPAC name of 1-ethylperoxypropane (CID 23289207) is 1-ethylperoxypropane.
What is the SMILES notation for 1-ethylperoxypropane?
The canonical SMILES for 1-ethylperoxypropane is CCCOOCC.
What is the InChIKey of 1-ethylperoxypropane?
The InChIKey is GMQOFXUAEGKBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2/c1-3-5-7-6-4-2/h3-5H2,1-2H3.
What are the key properties of 1-ethylperoxypropane?
1-ethylperoxypropane has a molecular weight of 104.15 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylperoxypropane is sourced from PubChem (CID 23289207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).