4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid

C12H15BrO4 — CID 117488061

IUPAC4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1cc(C)c(Br)c(CCCC(=O)O)c1O
InChIInChI=1S/C12H15BrO4/c1-7-6-9(17-2)12(16)8(11(7)13)4-3-5-10(14)15/h6,16H,3-5H2,1-2H3,(H,14,15)
InChIKeyUJKZJUJCRBEUAA-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.88
Rot. Bonds5

About 4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid

4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid (PubChem CID 117488061) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid
PubChem CID117488061
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1cc(C)c(Br)c(CCCC(=O)O)c1O
InChIInChI=1S/C12H15BrO4/c1-7-6-9(17-2)12(16)8(11(7)13)4-3-5-10(14)15/h6,16H,3-5H2,1-2H3,(H,14,15)
InChIKeyUJKZJUJCRBEUAA-UHFFFAOYSA-N
XLogP2.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal
CID 117434961
4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117400546
2-(2-aminooxyethyl)-3-bromo-6-methoxy-4-methylphenol
CID 117441755
4-(2-chloro-3-fluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117411352
4-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117488062
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529
3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one
CID 117464810
3-(4-hydroxy-3-methoxy-5-methylphenyl)propanoic acid
CID 117300165
4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid
CID 117470028
2-bromo-5-methoxy-3,6-dimethylphenol
CID 84694171
5-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 93185741
3-(3-bromo-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 84810610

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid?
The IUPAC name of 4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid (CID 117488061) is 4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid is COc1cc(C)c(Br)c(CCCC(=O)O)c1O.
What is the InChIKey of 4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid?
The InChIKey is UJKZJUJCRBEUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-7-6-9(17-2)12(16)8(11(7)13)4-3-5-10(14)15/h6,16H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid?
4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid has a molecular weight of 303.15 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 117488061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).