4-(iodomethyl)-1,3-dioxane

C5H9IO2 — CID 54592804

IUPAC4-(iodomethyl)-1,3-dioxane
SMILESICC1CCOCO1
InChIInChI=1S/C5H9IO2/c6-3-5-1-2-7-4-8-5/h5H,1-4H2
InChIKeyGYIGHSHTOHPLOL-UHFFFAOYSA-N
MW228.03 g/mol
LogP1.18
Rot. Bonds1

About 4-(iodomethyl)-1,3-dioxane

4-(iodomethyl)-1,3-dioxane (PubChem CID 54592804) has the molecular formula C5H9IO2 and a molecular weight of 228.03 g/mol. Its IUPAC name is 4-(iodomethyl)-1,3-dioxane.

Molecular Properties

Compound Name4-(iodomethyl)-1,3-dioxane
PubChem CID54592804
Molecular FormulaC5H9IO2
Molecular Weight228.03 g/mol
Exact Mass227.96
IUPAC Name4-(iodomethyl)-1,3-dioxane
SMILESICC1CCOCO1
InChIInChI=1S/C5H9IO2/c6-3-5-1-2-7-4-8-5/h5H,1-4H2
InChIKeyGYIGHSHTOHPLOL-UHFFFAOYSA-N
XLogP1.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 4-(iodomethyl)-1,3-dioxane?
The IUPAC name of 4-(iodomethyl)-1,3-dioxane (CID 54592804) is 4-(iodomethyl)-1,3-dioxane.
What is the SMILES notation for 4-(iodomethyl)-1,3-dioxane?
The canonical SMILES for 4-(iodomethyl)-1,3-dioxane is ICC1CCOCO1.
What is the InChIKey of 4-(iodomethyl)-1,3-dioxane?
The InChIKey is GYIGHSHTOHPLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IO2/c6-3-5-1-2-7-4-8-5/h5H,1-4H2.
What are the key properties of 4-(iodomethyl)-1,3-dioxane?
4-(iodomethyl)-1,3-dioxane has a molecular weight of 228.03 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-1,3-dioxane is sourced from PubChem (CID 54592804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).