3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid

C11H13BrO4 — CID 117466848

IUPAC3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C11H13BrO4/c1-11(2,5-9(14)15)6-3-7(12)10(16)8(13)4-6/h3-4,13,16H,5H2,1-2H3,(H,14,15)
InChIKeySOWZNYBBDMRRQT-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.61
Rot. Bonds3

About 3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid

3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid (PubChem CID 117466848) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
PubChem CID117466848
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C11H13BrO4/c1-11(2,5-9(14)15)6-3-7(12)10(16)8(13)4-6/h3-4,13,16H,5H2,1-2H3,(H,14,15)
InChIKeySOWZNYBBDMRRQT-UHFFFAOYSA-N
XLogP2.61
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-5-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466917
3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid
CID 117485174
3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117470099
3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid
CID 117492121
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117471936
3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117348759
3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117481908
3-bromo-5-(trifluoromethyl)benzene-1,2-diol
CID 59643037
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117424461
2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid
CID 117321860
5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
CID 117398703

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid (CID 117466848) is 3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc(O)c(O)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid?
The InChIKey is SOWZNYBBDMRRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-11(2,5-9(14)15)6-3-7(12)10(16)8(13)4-6/h3-4,13,16H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid?
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid has a molecular weight of 289.12 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117466848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).