3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid

C11H13BrO4 — CID 107283122

IUPAC3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(Br)cc1OCC(C)(O)C(=O)O
InChIInChI=1S/C11H13BrO4/c1-7-3-4-8(12)5-9(7)16-6-11(2,15)10(13)14/h3-5,15H,6H2,1-2H3,(H,13,14)
InChIKeyFBYUWHIPGLKODU-UHFFFAOYSA-N
MW289.12 g/mol
LogP1.97
Rot. Bonds4

About 3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid

3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid (PubChem CID 107283122) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid
PubChem CID107283122
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(Br)cc1OCC(C)(O)C(=O)O
InChIInChI=1S/C11H13BrO4/c1-7-3-4-8(12)5-9(7)16-6-11(2,15)10(13)14/h3-5,15H,6H2,1-2H3,(H,13,14)
InChIKeyFBYUWHIPGLKODU-UHFFFAOYSA-N
XLogP1.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 107283637
methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 112752353
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
2-(5-bromo-2-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 107284240
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
1-(5-bromo-2-methylphenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 107283630
4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one
CID 107285074
methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate
CID 114671564
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981
3-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257
4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid
CID 62375476
2-(5-bromo-2-methylphenoxy)-N-cyclopropylacetamide
CID 107284188

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid (CID 107283122) is 3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid is Cc1ccc(Br)cc1OCC(C)(O)C(=O)O.
What is the InChIKey of 3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is FBYUWHIPGLKODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-7-3-4-8(12)5-9(7)16-6-11(2,15)10(13)14/h3-5,15H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid?
3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 289.12 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 107283122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).