4-(2-bromoethyl)-2,2,6,6-tetramethyloxane

C11H21BrO — CID 167730678

IUPAC4-(2-bromoethyl)-2,2,6,6-tetramethyloxane
SMILESCC1(C)CC(CCBr)CC(C)(C)O1
InChIInChI=1S/C11H21BrO/c1-10(2)7-9(5-6-12)8-11(3,4)13-10/h9H,5-8H2,1-4H3
InChIKeyBJOVZOMDHKUSCV-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.76
Rot. Bonds2

About 4-(2-bromoethyl)-2,2,6,6-tetramethyloxane

4-(2-bromoethyl)-2,2,6,6-tetramethyloxane (PubChem CID 167730678) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-(2-bromoethyl)-2,2,6,6-tetramethyloxane.

Molecular Properties

Compound Name4-(2-bromoethyl)-2,2,6,6-tetramethyloxane
PubChem CID167730678
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name4-(2-bromoethyl)-2,2,6,6-tetramethyloxane
SMILESCC1(C)CC(CCBr)CC(C)(C)O1
InChIInChI=1S/C11H21BrO/c1-10(2)7-9(5-6-12)8-11(3,4)13-10/h9H,5-8H2,1-4H3
InChIKeyBJOVZOMDHKUSCV-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-bromoethyl)-2,2,6,6-tetramethyloxane 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-(2-bromoethyl)-2,2,6,6-tetramethyloxane?
The IUPAC name of 4-(2-bromoethyl)-2,2,6,6-tetramethyloxane (CID 167730678) is 4-(2-bromoethyl)-2,2,6,6-tetramethyloxane.
What is the SMILES notation for 4-(2-bromoethyl)-2,2,6,6-tetramethyloxane?
The canonical SMILES for 4-(2-bromoethyl)-2,2,6,6-tetramethyloxane is CC1(C)CC(CCBr)CC(C)(C)O1.
What is the InChIKey of 4-(2-bromoethyl)-2,2,6,6-tetramethyloxane?
The InChIKey is BJOVZOMDHKUSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO/c1-10(2)7-9(5-6-12)8-11(3,4)13-10/h9H,5-8H2,1-4H3.
What are the key properties of 4-(2-bromoethyl)-2,2,6,6-tetramethyloxane?
4-(2-bromoethyl)-2,2,6,6-tetramethyloxane has a molecular weight of 249.19 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-2,2,6,6-tetramethyloxane is sourced from PubChem (CID 167730678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).