1-methylperoxypropane

C4H10O2 — CID 22959854

IUPAC1-methylperoxypropane
SMILESCCCOOC
InChIInChI=1S/C4H10O2/c1-3-4-6-5-2/h3-4H2,1-2H3
InChIKeyLVBWBYMPXWEQFL-UHFFFAOYSA-N
MW90.12 g/mol
LogP0.97
Rot. Bonds3

About 1-methylperoxypropane

1-methylperoxypropane (PubChem CID 22959854) has the molecular formula C4H10O2 and a molecular weight of 90.12 g/mol. Its IUPAC name is 1-methylperoxypropane.

Molecular Properties

Compound Name1-methylperoxypropane
PubChem CID22959854
Molecular FormulaC4H10O2
Molecular Weight90.12 g/mol
Exact Mass90.07
IUPAC Name1-methylperoxypropane
SMILESCCCOOC
InChIInChI=1S/C4H10O2/c1-3-4-6-5-2/h3-4H2,1-2H3
InChIKeyLVBWBYMPXWEQFL-UHFFFAOYSA-N
XLogP0.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.12
LogP ≤ 50.97
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-methylperoxypropane?
The IUPAC name of 1-methylperoxypropane (CID 22959854) is 1-methylperoxypropane.
What is the SMILES notation for 1-methylperoxypropane?
The canonical SMILES for 1-methylperoxypropane is CCCOOC.
What is the InChIKey of 1-methylperoxypropane?
The InChIKey is LVBWBYMPXWEQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2/c1-3-4-6-5-2/h3-4H2,1-2H3.
What are the key properties of 1-methylperoxypropane?
1-methylperoxypropane has a molecular weight of 90.12 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylperoxypropane is sourced from PubChem (CID 22959854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).