3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid

C12H15BrO3 — CID 117463133

IUPAC3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid
SMILESCc1cc(Br)c(C)c(O)c1CC(C)C(=O)O
InChIInChI=1S/C12H15BrO3/c1-6-5-10(13)8(3)11(14)9(6)4-7(2)12(15)16/h5,7,14H,4H2,1-3H3,(H,15,16)
InChIKeyKTSKEHZMFXYHPO-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.03
Rot. Bonds3

About 3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid

3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid (PubChem CID 117463133) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid
PubChem CID117463133
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid
SMILESCc1cc(Br)c(C)c(O)c1CC(C)C(=O)O
InChIInChI=1S/C12H15BrO3/c1-6-5-10(13)8(3)11(14)9(6)4-7(2)12(15)16/h5,7,14H,4H2,1-3H3,(H,15,16)
InChIKeyKTSKEHZMFXYHPO-UHFFFAOYSA-N
XLogP3.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117400516
3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methylpropanoic acid
CID 83903983
3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2-methylpropanoic acid
CID 117475607
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117490391
3-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 84699462
(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid
CID 25418834
3-(2-bromo-6-hydroxyphenyl)-2-methylpropanoic acid
CID 84738183
3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid
CID 84714116
3-(3-tert-butyl-2-hydroxy-6-methylphenyl)-2-methylpropanoic acid
CID 117379517
3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
CID 87741890
3-(3-bromo-2-hydroxy-4-methylphenyl)-2-methylpropanoic acid
CID 84713491
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid (CID 117463133) is 3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid is Cc1cc(Br)c(C)c(O)c1CC(C)C(=O)O.
What is the InChIKey of 3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid?
The InChIKey is KTSKEHZMFXYHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-6-5-10(13)8(3)11(14)9(6)4-7(2)12(15)16/h5,7,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid?
3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117463133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).