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

C8H15ClO2 — CID 123279305

IUPAC4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane
SMILESCC1CC(CCl)OC(C)(C)O1
InChIInChI=1S/C8H15ClO2/c1-6-4-7(5-9)11-8(2,3)10-6/h6-7H,4-5H2,1-3H3
InChIKeyMVZNWUZYQLRMOH-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.16
Rot. Bonds1

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

4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane (PubChem CID 123279305) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is 4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane
PubChem CID123279305
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Name4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane
SMILESCC1CC(CCl)OC(C)(C)O1
InChIInChI=1S/C8H15ClO2/c1-6-4-7(5-9)11-8(2,3)10-6/h6-7H,4-5H2,1-3H3
InChIKeyMVZNWUZYQLRMOH-UHFFFAOYSA-N
XLogP2.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.16
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)-2,2,6-trimethyl-1,3-dioxane?
The IUPAC name of 4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane (CID 123279305) is 4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane.
What is the SMILES notation for 4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane?
The canonical SMILES for 4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane is CC1CC(CCl)OC(C)(C)O1.
What is the InChIKey of 4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane?
The InChIKey is MVZNWUZYQLRMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-6-4-7(5-9)11-8(2,3)10-6/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane?
4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane has a molecular weight of 178.66 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2,2,6-trimethyl-1,3-dioxane is sourced from PubChem (CID 123279305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).