2-(bromomethyl)-2,3,3-trimethylbutanoate

C8H14BrO2- — CID 22669337

IUPAC2-(bromomethyl)-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(CBr)C(=O)[O-]
InChIInChI=1S/C8H15BrO2/c1-7(2,3)8(4,5-9)6(10)11/h5H2,1-4H3,(H,10,11)/p-1
InChIKeyOFBBEPKJOPNFAI-UHFFFAOYSA-M
MW222.10 g/mol
LogP1.18
Rot. Bonds2

About 2-(bromomethyl)-2,3,3-trimethylbutanoate

2-(bromomethyl)-2,3,3-trimethylbutanoate (PubChem CID 22669337) has the molecular formula C8H14BrO2- and a molecular weight of 222.10 g/mol. Its IUPAC name is 2-(bromomethyl)-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name2-(bromomethyl)-2,3,3-trimethylbutanoate
PubChem CID22669337
Molecular FormulaC8H14BrO2-
Molecular Weight222.10 g/mol
Exact Mass221.02
IUPAC Name2-(bromomethyl)-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(CBr)C(=O)[O-]
InChIInChI=1S/C8H15BrO2/c1-7(2,3)8(4,5-9)6(10)11/h5H2,1-4H3,(H,10,11)/p-1
InChIKeyOFBBEPKJOPNFAI-UHFFFAOYSA-M
XLogP1.18
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.10
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-2,3,3-trimethylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

magnesium 2,2-dichloropropanoate
CID 22770171
bis(2-[bis(2-hydroxyethyl)amino]ethanol);cobalt(2+);bis(2,2-dimethylpropanoate)
CID 139173792
iodanium 2,2-dimethylpropanoate
CID 172810367
potassium 2,2-dimethylpropanoate
CID 23662159
2,2-dimethylpropanoate;palladium
CID 146681285
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
calcium bis(2-bromo-2-hydroxypropanoate)
CID 171059437
bis(2-bromo-2-methylpropanoate);iron;hydrate
CID 139249335
dialuminum;tris(2,2-dimethylpropanedioate)
CID 160958498
copper 2,2-dimethylpropanedioate
CID 88802618
dipotassium;2,2-dimethylpropanedioate
CID 87067111
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2,3,3-trimethylbutanoate?
The IUPAC name of 2-(bromomethyl)-2,3,3-trimethylbutanoate (CID 22669337) is 2-(bromomethyl)-2,3,3-trimethylbutanoate.
What is the SMILES notation for 2-(bromomethyl)-2,3,3-trimethylbutanoate?
The canonical SMILES for 2-(bromomethyl)-2,3,3-trimethylbutanoate is CC(C)(C)C(C)(CBr)C(=O)[O-].
What is the InChIKey of 2-(bromomethyl)-2,3,3-trimethylbutanoate?
The InChIKey is OFBBEPKJOPNFAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15BrO2/c1-7(2,3)8(4,5-9)6(10)11/h5H2,1-4H3,(H,10,11)/p-1.
What are the key properties of 2-(bromomethyl)-2,3,3-trimethylbutanoate?
2-(bromomethyl)-2,3,3-trimethylbutanoate has a molecular weight of 222.10 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2,3,3-trimethylbutanoate is sourced from PubChem (CID 22669337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).