1-methoxyperoxypropane

C4H10O3 — CID 123742692

IUPAC1-methoxyperoxypropane
SMILESCCCOOOC
InChIInChI=1S/C4H10O3/c1-3-4-6-7-5-2/h3-4H2,1-2H3
InChIKeyCPMLKNRTWHFQGJ-UHFFFAOYSA-N
MW106.12 g/mol
LogP0.91
Rot. Bonds4

About 1-methoxyperoxypropane

1-methoxyperoxypropane (PubChem CID 123742692) has the molecular formula C4H10O3 and a molecular weight of 106.12 g/mol. Its IUPAC name is 1-methoxyperoxypropane.

Molecular Properties

Compound Name1-methoxyperoxypropane
PubChem CID123742692
Molecular FormulaC4H10O3
Molecular Weight106.12 g/mol
Exact Mass106.06
IUPAC Name1-methoxyperoxypropane
SMILESCCCOOOC
InChIInChI=1S/C4H10O3/c1-3-4-6-7-5-2/h3-4H2,1-2H3
InChIKeyCPMLKNRTWHFQGJ-UHFFFAOYSA-N
XLogP0.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.12
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 1-methoxyperoxypropane 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-methoxyperoxypropane?
The IUPAC name of 1-methoxyperoxypropane (CID 123742692) is 1-methoxyperoxypropane.
What is the SMILES notation for 1-methoxyperoxypropane?
The canonical SMILES for 1-methoxyperoxypropane is CCCOOOC.
What is the InChIKey of 1-methoxyperoxypropane?
The InChIKey is CPMLKNRTWHFQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3/c1-3-4-6-7-5-2/h3-4H2,1-2H3.
What are the key properties of 1-methoxyperoxypropane?
1-methoxyperoxypropane has a molecular weight of 106.12 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyperoxypropane is sourced from PubChem (CID 123742692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).