2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid

C11H12Br2O3 — CID 19767383

IUPAC2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid
SMILESCC(c1ccc(Br)c(O)c1)C(C)(Br)C(=O)O
InChIInChI=1S/C11H12Br2O3/c1-6(11(2,13)10(15)16)7-3-4-8(12)9(14)5-7/h3-6,14H,1-2H3,(H,15,16)
InChIKeyJXIMKQZSIILXOX-UHFFFAOYSA-N
MW352.02 g/mol
LogP3.50
Rot. Bonds3

About 2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid

2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid (PubChem CID 19767383) has the molecular formula C11H12Br2O3 and a molecular weight of 352.02 g/mol. Its IUPAC name is 2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid
PubChem CID19767383
Molecular FormulaC11H12Br2O3
Molecular Weight352.02 g/mol
Exact Mass349.92
IUPAC Name2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid
SMILESCC(c1ccc(Br)c(O)c1)C(C)(Br)C(=O)O
InChIInChI=1S/C11H12Br2O3/c1-6(11(2,13)10(15)16)7-3-4-8(12)9(14)5-7/h3-6,14H,1-2H3,(H,15,16)
InChIKeyJXIMKQZSIILXOX-UHFFFAOYSA-N
XLogP3.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.02
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid?
The IUPAC name of 2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid (CID 19767383) is 2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid?
The canonical SMILES for 2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid is CC(c1ccc(Br)c(O)c1)C(C)(Br)C(=O)O.
What is the InChIKey of 2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid?
The InChIKey is JXIMKQZSIILXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O3/c1-6(11(2,13)10(15)16)7-3-4-8(12)9(14)5-7/h3-6,14H,1-2H3,(H,15,16).
What are the key properties of 2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid?
2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid has a molecular weight of 352.02 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 19767383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).