4-(chloromethyl)-1,3-dioxane

C5H9ClO2 — CID 4985599

IUPAC4-(chloromethyl)-1,3-dioxane
SMILESClCC1CCOCO1
InChIInChI=1S/C5H9ClO2/c6-3-5-1-2-7-4-8-5/h5H,1-4H2
InChIKeyGKUCVLXFBHZZDE-UHFFFAOYSA-N
MW136.58 g/mol
LogP0.99
Rot. Bonds1

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

4-(chloromethyl)-1,3-dioxane (PubChem CID 4985599) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is 4-(chloromethyl)-1,3-dioxane.

Molecular Properties

Compound Name4-(chloromethyl)-1,3-dioxane
PubChem CID4985599
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name4-(chloromethyl)-1,3-dioxane
SMILESClCC1CCOCO1
InChIInChI=1S/C5H9ClO2/c6-3-5-1-2-7-4-8-5/h5H,1-4H2
InChIKeyGKUCVLXFBHZZDE-UHFFFAOYSA-N
XLogP0.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,3-dioxane?
The IUPAC name of 4-(chloromethyl)-1,3-dioxane (CID 4985599) is 4-(chloromethyl)-1,3-dioxane.
What is the SMILES notation for 4-(chloromethyl)-1,3-dioxane?
The canonical SMILES for 4-(chloromethyl)-1,3-dioxane is ClCC1CCOCO1.
What is the InChIKey of 4-(chloromethyl)-1,3-dioxane?
The InChIKey is GKUCVLXFBHZZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c6-3-5-1-2-7-4-8-5/h5H,1-4H2.
What are the key properties of 4-(chloromethyl)-1,3-dioxane?
4-(chloromethyl)-1,3-dioxane has a molecular weight of 136.58 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,3-dioxane is sourced from PubChem (CID 4985599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).