2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid

C12H15BrO3 — CID 84813995

IUPAC2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(Br)c(O)c1C(C(=O)O)C(C)C
InChIInChI=1S/C12H15BrO3/c1-6(2)9(12(15)16)10-7(3)4-5-8(13)11(10)14/h4-6,9,14H,1-3H3,(H,15,16)
InChIKeyMVTBTBCPAAEAAR-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.29
Rot. Bonds3

About 2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid

2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid (PubChem CID 84813995) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid
PubChem CID84813995
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(Br)c(O)c1C(C(=O)O)C(C)C
InChIInChI=1S/C12H15BrO3/c1-6(2)9(12(15)16)10-7(3)4-5-8(13)11(10)14/h4-6,9,14H,1-3H3,(H,15,16)
InChIKeyMVTBTBCPAAEAAR-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid
CID 84813993
2-(1-amino-3-methylbutan-2-yl)-6-bromo-3-methylphenol
CID 83903850
2-(3-bromo-6-methyl-2-pyridinyl)-3-methylbutanoic acid
CID 83903749
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
6-bromo-2-[1-hydroxy-2-(methylamino)ethyl]-3-methylphenol
CID 84806395
methyl 2-(6-bromo-2-hydroxy-3-methylphenyl)-2-hydroxyacetate
CID 117439457
2-(4-bromo-2-hydroxyphenyl)-3-methylbutanoic acid
CID 82625942
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 116810992
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
ethyl (3S)-3-amino-3-(3,6-dibromo-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256673
3-(3-bromo-2-hydroxy-4-methylphenyl)-2-methylpropanoic acid
CID 84713491

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid (CID 84813995) is 2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid is Cc1ccc(Br)c(O)c1C(C(=O)O)C(C)C.
What is the InChIKey of 2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid?
The InChIKey is MVTBTBCPAAEAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-6(2)9(12(15)16)10-7(3)4-5-8(13)11(10)14/h4-6,9,14H,1-3H3,(H,15,16).
What are the key properties of 2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid?
2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 84813995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).