1-(iodomethylperoxy)propane

C4H9IO2 — CID 122501010

IUPAC1-(iodomethylperoxy)propane
SMILESCCCOOCI
InChIInChI=1S/C4H9IO2/c1-2-3-6-7-4-5/h2-4H2,1H3
InChIKeyXMULVSJMGQSSQU-UHFFFAOYSA-N
MW216.02 g/mol
LogP1.74
Rot. Bonds4

About 1-(iodomethylperoxy)propane

1-(iodomethylperoxy)propane (PubChem CID 122501010) has the molecular formula C4H9IO2 and a molecular weight of 216.02 g/mol. Its IUPAC name is 1-(iodomethylperoxy)propane.

Molecular Properties

Compound Name1-(iodomethylperoxy)propane
PubChem CID122501010
Molecular FormulaC4H9IO2
Molecular Weight216.02 g/mol
Exact Mass215.96
IUPAC Name1-(iodomethylperoxy)propane
SMILESCCCOOCI
InChIInChI=1S/C4H9IO2/c1-2-3-6-7-4-5/h2-4H2,1H3
InChIKeyXMULVSJMGQSSQU-UHFFFAOYSA-N
XLogP1.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.02
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(iodomethylperoxy)propane?
The IUPAC name of 1-(iodomethylperoxy)propane (CID 122501010) is 1-(iodomethylperoxy)propane.
What is the SMILES notation for 1-(iodomethylperoxy)propane?
The canonical SMILES for 1-(iodomethylperoxy)propane is CCCOOCI.
What is the InChIKey of 1-(iodomethylperoxy)propane?
The InChIKey is XMULVSJMGQSSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9IO2/c1-2-3-6-7-4-5/h2-4H2,1H3.
What are the key properties of 1-(iodomethylperoxy)propane?
1-(iodomethylperoxy)propane has a molecular weight of 216.02 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethylperoxy)propane is sourced from PubChem (CID 122501010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).