2-(chloromethyl)-4,6-dimethyl-1,3-dioxane

C7H13ClO2 — CID 4298801

IUPAC2-(chloromethyl)-4,6-dimethyl-1,3-dioxane
SMILESCC1CC(C)OC(CCl)O1
InChIInChI=1S/C7H13ClO2/c1-5-3-6(2)10-7(4-8)9-5/h5-7H,3-4H2,1-2H3
InChIKeyLFQFLCODYLKNOZ-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.77
Rot. Bonds1

About 2-(chloromethyl)-4,6-dimethyl-1,3-dioxane

2-(chloromethyl)-4,6-dimethyl-1,3-dioxane (PubChem CID 4298801) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 2-(chloromethyl)-4,6-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-(chloromethyl)-4,6-dimethyl-1,3-dioxane
PubChem CID4298801
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name2-(chloromethyl)-4,6-dimethyl-1,3-dioxane
SMILESCC1CC(C)OC(CCl)O1
InChIInChI=1S/C7H13ClO2/c1-5-3-6(2)10-7(4-8)9-5/h5-7H,3-4H2,1-2H3
InChIKeyLFQFLCODYLKNOZ-UHFFFAOYSA-N
XLogP1.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.77
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 2-(chloromethyl)-4,6-dimethyl-1,3-dioxane?
The IUPAC name of 2-(chloromethyl)-4,6-dimethyl-1,3-dioxane (CID 4298801) is 2-(chloromethyl)-4,6-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-(chloromethyl)-4,6-dimethyl-1,3-dioxane?
The canonical SMILES for 2-(chloromethyl)-4,6-dimethyl-1,3-dioxane is CC1CC(C)OC(CCl)O1.
What is the InChIKey of 2-(chloromethyl)-4,6-dimethyl-1,3-dioxane?
The InChIKey is LFQFLCODYLKNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-5-3-6(2)10-7(4-8)9-5/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4,6-dimethyl-1,3-dioxane?
2-(chloromethyl)-4,6-dimethyl-1,3-dioxane has a molecular weight of 164.63 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,6-dimethyl-1,3-dioxane is sourced from PubChem (CID 4298801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).