5-iodo-4-methyl-1,3-dioxane

C5H9IO2 — CID 151448925

IUPAC5-iodo-4-methyl-1,3-dioxane
SMILESCC1OCOCC1I
InChIInChI=1S/C5H9IO2/c1-4-5(6)2-7-3-8-4/h4-5H,2-3H2,1H3
InChIKeyPGBVMBXLUMCXIW-UHFFFAOYSA-N
MW228.03 g/mol
LogP1.18
Rot. Bonds

About 5-iodo-4-methyl-1,3-dioxane

5-iodo-4-methyl-1,3-dioxane (PubChem CID 151448925) has the molecular formula C5H9IO2 and a molecular weight of 228.03 g/mol. Its IUPAC name is 5-iodo-4-methyl-1,3-dioxane.

Molecular Properties

Compound Name5-iodo-4-methyl-1,3-dioxane
PubChem CID151448925
Molecular FormulaC5H9IO2
Molecular Weight228.03 g/mol
Exact Mass227.96
IUPAC Name5-iodo-4-methyl-1,3-dioxane
SMILESCC1OCOCC1I
InChIInChI=1S/C5H9IO2/c1-4-5(6)2-7-3-8-4/h4-5H,2-3H2,1H3
InChIKeyPGBVMBXLUMCXIW-UHFFFAOYSA-N
XLogP1.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.03
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-methyl-1,3-dioxane?
The IUPAC name of 5-iodo-4-methyl-1,3-dioxane (CID 151448925) is 5-iodo-4-methyl-1,3-dioxane.
What is the SMILES notation for 5-iodo-4-methyl-1,3-dioxane?
The canonical SMILES for 5-iodo-4-methyl-1,3-dioxane is CC1OCOCC1I.
What is the InChIKey of 5-iodo-4-methyl-1,3-dioxane?
The InChIKey is PGBVMBXLUMCXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IO2/c1-4-5(6)2-7-3-8-4/h4-5H,2-3H2,1H3.
What are the key properties of 5-iodo-4-methyl-1,3-dioxane?
5-iodo-4-methyl-1,3-dioxane has a molecular weight of 228.03 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methyl-1,3-dioxane is sourced from PubChem (CID 151448925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).