2-tert-butyl-5-chloro-1,3-dioxane

C8H15ClO2 — CID 10241377

IUPAC2-tert-butyl-5-chloro-1,3-dioxane
SMILESCC(C)(C)C1OCC(Cl)CO1
InChIInChI=1S/C8H15ClO2/c1-8(2,3)7-10-4-6(9)5-11-7/h6-7H,4-5H2,1-3H3
InChIKeyGCPGNBRVBACBLH-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.01
Rot. Bonds

About 2-tert-butyl-5-chloro-1,3-dioxane

2-tert-butyl-5-chloro-1,3-dioxane (PubChem CID 10241377) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-1,3-dioxane.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-1,3-dioxane
PubChem CID10241377
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Name2-tert-butyl-5-chloro-1,3-dioxane
SMILESCC(C)(C)C1OCC(Cl)CO1
InChIInChI=1S/C8H15ClO2/c1-8(2,3)7-10-4-6(9)5-11-7/h6-7H,4-5H2,1-3H3
InChIKeyGCPGNBRVBACBLH-UHFFFAOYSA-N
XLogP2.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.01
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-tert-butyl-5-chloro-1,3-dioxane?
The IUPAC name of 2-tert-butyl-5-chloro-1,3-dioxane (CID 10241377) is 2-tert-butyl-5-chloro-1,3-dioxane.
What is the SMILES notation for 2-tert-butyl-5-chloro-1,3-dioxane?
The canonical SMILES for 2-tert-butyl-5-chloro-1,3-dioxane is CC(C)(C)C1OCC(Cl)CO1.
What is the InChIKey of 2-tert-butyl-5-chloro-1,3-dioxane?
The InChIKey is GCPGNBRVBACBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-8(2,3)7-10-4-6(9)5-11-7/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-tert-butyl-5-chloro-1,3-dioxane?
2-tert-butyl-5-chloro-1,3-dioxane has a molecular weight of 178.66 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-1,3-dioxane is sourced from PubChem (CID 10241377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).