2-bromo-2-methylpropanoic acid

C8H14Br2O4 — CID 159388254

IUPAC2-bromo-2-methylpropanoic acid
SMILESCC(C)(Br)C(=O)O.CC(C)(Br)C(=O)O
InChIInChI=1S/2C4H7BrO2/c2*1-4(2,5)3(6)7/h2*1-2H3,(H,6,7)
InChIKeyLLTWWSWHUXDPCV-UHFFFAOYSA-N
MW334.00 g/mol
LogP2.49
Rot. Bonds2

About 2-bromo-2-methylpropanoic acid

2-bromo-2-methylpropanoic acid (PubChem CID 159388254) has the molecular formula C8H14Br2O4 and a molecular weight of 334.00 g/mol. Its IUPAC name is 2-bromo-2-methylpropanoic acid.

Molecular Properties

Compound Name2-bromo-2-methylpropanoic acid
PubChem CID159388254
Molecular FormulaC8H14Br2O4
Molecular Weight334.00 g/mol
Exact Mass331.93
IUPAC Name2-bromo-2-methylpropanoic acid
SMILESCC(C)(Br)C(=O)O.CC(C)(Br)C(=O)O
InChIInChI=1S/2C4H7BrO2/c2*1-4(2,5)3(6)7/h2*1-2H3,(H,6,7)
InChIKeyLLTWWSWHUXDPCV-UHFFFAOYSA-N
XLogP2.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.00
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-hydroxypropanoic acid
CID 88707429
2-bromo-2-chloropropanoic acid
CID 523004
2,3-dibromo-2,3-dimethylbutanoic acid
CID 91080552
2,2-dimethylpropanoic acid
CID 87781698
2-bromo-2-methylpropanoyl bromide;hydrobromide
CID 87215154
2-[(2-bromo-2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 22253669
3-bromo-2,2-dimethylbut-3-enoic acid
CID 15085715
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
CID 175518550
3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid
CID 20815886

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methylpropanoic acid?
The IUPAC name of 2-bromo-2-methylpropanoic acid (CID 159388254) is 2-bromo-2-methylpropanoic acid.
What is the SMILES notation for 2-bromo-2-methylpropanoic acid?
The canonical SMILES for 2-bromo-2-methylpropanoic acid is CC(C)(Br)C(=O)O.CC(C)(Br)C(=O)O.
What is the InChIKey of 2-bromo-2-methylpropanoic acid?
The InChIKey is LLTWWSWHUXDPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H7BrO2/c2*1-4(2,5)3(6)7/h2*1-2H3,(H,6,7).
What are the key properties of 2-bromo-2-methylpropanoic acid?
2-bromo-2-methylpropanoic acid has a molecular weight of 334.00 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methylpropanoic acid is sourced from PubChem (CID 159388254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).