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

C12H15BrO3 — CID 84813993

IUPAC2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(O)c(C(C(=O)O)C(C)C)c1Br
InChIInChI=1S/C12H15BrO3/c1-6(2)9(12(15)16)10-8(14)5-4-7(3)11(10)13/h4-6,9,14H,1-3H3,(H,15,16)
InChIKeyBMNLFAGKOZHVFF-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.29
Rot. Bonds3

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

2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid (PubChem CID 84813993) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid
PubChem CID84813993
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(O)c(C(C(=O)O)C(C)C)c1Br
InChIInChI=1S/C12H15BrO3/c1-6(2)9(12(15)16)10-8(14)5-4-7(3)11(10)13/h4-6,9,14H,1-3H3,(H,15,16)
InChIKeyBMNLFAGKOZHVFF-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-(3-bromo-2-hydroxy-6-methylphenyl)-3-methylbutanoic acid
CID 84813995
2-bromo-6-hydroxy-3-methylbenzoic acid
CID 84794088
2-(aminomethyl)-3-bromo-4-methylphenol
CID 84784553
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
2-(4-bromo-2-hydroxyphenyl)-3-methylbutanoic acid
CID 82625942
3-bromo-2-[1-hydroxy-2-(methylamino)ethyl]-4-methylphenol
CID 84806393
3-(3-bromo-2-hydroxy-4-methylphenyl)-2-methylpropanoic acid
CID 84713491
2-amino-2-(3-bromo-6-hydroxy-2-methylphenyl)acetic acid
CID 84710002
2-(3-bromo-6-methyl-2-pyridinyl)-3-methylbutanoic acid
CID 83903749
3-bromo-2-fluoro-4-methylphenol
CID 125116434
2,3-bis(1-hydroxyethyl)-4-methylphenol
CID 22486739
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid (CID 84813993) is 2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid is Cc1ccc(O)c(C(C(=O)O)C(C)C)c1Br.
What is the InChIKey of 2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid?
The InChIKey is BMNLFAGKOZHVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-6(2)9(12(15)16)10-8(14)5-4-7(3)11(10)13/h4-6,9,14H,1-3H3,(H,15,16).
What are the key properties of 2-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid?
2-(2-bromo-6-hydroxy-3-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-(2-bromo-6-hydroxy-3-methylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 84813993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).