4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid

C11H13BrO3 — CID 117435012

IUPAC4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid
SMILESCc1cc(CCCC(=O)O)cc(Br)c1O
InChIInChI=1S/C11H13BrO3/c1-7-5-8(3-2-4-10(13)14)6-9(12)11(7)15/h5-6,15H,2-4H2,1H3,(H,13,14)
InChIKeyFOKVLMHEKJWXQU-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.87
Rot. Bonds4

About 4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid

4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid (PubChem CID 117435012) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid
PubChem CID117435012
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid
SMILESCc1cc(CCCC(=O)O)cc(Br)c1O
InChIInChI=1S/C11H13BrO3/c1-7-5-8(3-2-4-10(13)14)6-9(12)11(7)15/h5-6,15H,2-4H2,1H3,(H,13,14)
InChIKeyFOKVLMHEKJWXQU-UHFFFAOYSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
CID 117439547
4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
CID 117297452
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
4-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117488062
3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid
CID 117466926
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
4-[6-(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
CID 174910624
13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
CID 158929956
4-[6-(3-carboxypropyl)-5-methyl-3-pyridinyl]butanoic acid
CID 70628772
3-(4-hydroxy-3-methoxy-5-methylphenyl)propanoic acid
CID 117300165

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid?
The IUPAC name of 4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid (CID 117435012) is 4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid.
What is the SMILES notation for 4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid?
The canonical SMILES for 4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid is Cc1cc(CCCC(=O)O)cc(Br)c1O.
What is the InChIKey of 4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid?
The InChIKey is FOKVLMHEKJWXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-7-5-8(3-2-4-10(13)14)6-9(12)11(7)15/h5-6,15H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid?
4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid has a molecular weight of 273.13 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid is sourced from PubChem (CID 117435012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).