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

C7H13ClO2 — CID 130696615

IUPAC4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCCC(CCl)O1
InChIInChI=1S/C7H13ClO2/c1-7(2)9-4-3-6(5-8)10-7/h6H,3-5H2,1-2H3
InChIKeyUSFAZIFSPWRYNM-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.77
Rot. Bonds1

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

4-(chloromethyl)-2,2-dimethyl-1,3-dioxane (PubChem CID 130696615) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 4-(chloromethyl)-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
PubChem CID130696615
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCCC(CCl)O1
InChIInChI=1S/C7H13ClO2/c1-7(2)9-4-3-6(5-8)10-7/h6H,3-5H2,1-2H3
InChIKeyUSFAZIFSPWRYNM-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'}

Analyze 4-(chloromethyl)-2,2-dimethyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2,2-dimethyl-1,3-dioxane?
The IUPAC name of 4-(chloromethyl)-2,2-dimethyl-1,3-dioxane (CID 130696615) is 4-(chloromethyl)-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for 4-(chloromethyl)-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for 4-(chloromethyl)-2,2-dimethyl-1,3-dioxane is CC1(C)OCCC(CCl)O1.
What is the InChIKey of 4-(chloromethyl)-2,2-dimethyl-1,3-dioxane?
The InChIKey is USFAZIFSPWRYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-7(2)9-4-3-6(5-8)10-7/h6H,3-5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2,2-dimethyl-1,3-dioxane?
4-(chloromethyl)-2,2-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 4-(chloromethyl)-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 130696615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).