3-bromo-2-methylbutanoic acid

C5H9BrO2 — CID 21485397

IUPAC3-bromo-2-methylbutanoic acid
SMILESCC(Br)C(C)C(=O)O
InChIInChI=1S/C5H9BrO2/c1-3(4(2)6)5(7)8/h3-4H,1-2H3,(H,7,8)
InChIKeyVUZHINQEMOOOQI-UHFFFAOYSA-N
MW181.03 g/mol
LogP1.49
Rot. Bonds2

About 3-bromo-2-methylbutanoic acid

3-bromo-2-methylbutanoic acid (PubChem CID 21485397) has the molecular formula C5H9BrO2 and a molecular weight of 181.03 g/mol. Its IUPAC name is 3-bromo-2-methylbutanoic acid.

Molecular Properties

Compound Name3-bromo-2-methylbutanoic acid
PubChem CID21485397
Molecular FormulaC5H9BrO2
Molecular Weight181.03 g/mol
Exact Mass179.98
IUPAC Name3-bromo-2-methylbutanoic acid
SMILESCC(Br)C(C)C(=O)O
InChIInChI=1S/C5H9BrO2/c1-3(4(2)6)5(7)8/h3-4H,1-2H3,(H,7,8)
InChIKeyVUZHINQEMOOOQI-UHFFFAOYSA-N
XLogP1.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.03
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-bromo-2-methylbutanoic acid?
The IUPAC name of 3-bromo-2-methylbutanoic acid (CID 21485397) is 3-bromo-2-methylbutanoic acid.
What is the SMILES notation for 3-bromo-2-methylbutanoic acid?
The canonical SMILES for 3-bromo-2-methylbutanoic acid is CC(Br)C(C)C(=O)O.
What is the InChIKey of 3-bromo-2-methylbutanoic acid?
The InChIKey is VUZHINQEMOOOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO2/c1-3(4(2)6)5(7)8/h3-4H,1-2H3,(H,7,8).
What are the key properties of 3-bromo-2-methylbutanoic acid?
3-bromo-2-methylbutanoic acid has a molecular weight of 181.03 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylbutanoic acid is sourced from PubChem (CID 21485397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).