3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid

C15H21BrO2 — CID 117498569

IUPAC3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid
SMILESCCC(C)c1ccc(CC(C)(C)C(=O)O)cc1Br
InChIInChI=1S/C15H21BrO2/c1-5-10(2)12-7-6-11(8-13(12)16)9-15(3,4)14(17)18/h6-8,10H,5,9H2,1-4H3,(H,17,18)
InChIKeyMUAIBQODFBQBSW-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.62
Rot. Bonds5

About 3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid

3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117498569) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117498569
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid
SMILESCCC(C)c1ccc(CC(C)(C)C(=O)O)cc1Br
InChIInChI=1S/C15H21BrO2/c1-5-10(2)12-7-6-11(8-13(12)16)9-15(3,4)14(17)18/h6-8,10H,5,9H2,1-4H3,(H,17,18)
InChIKeyMUAIBQODFBQBSW-UHFFFAOYSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid
CID 117454745
3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117466889
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
2-[2-bromo-4-(hydroxymethyl)phenyl]propanoic acid
CID 84806104
2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid
CID 117408085
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 117345113
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
2,2-dimethyl-3-(2-methyl-1-propan-2-yl-2,3-dihydroindol-5-yl)propanoic acid
CID 117203319
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149674
3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117321762
2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid
CID 117499853

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid (CID 117498569) is 3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid is CCC(C)c1ccc(CC(C)(C)C(=O)O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is MUAIBQODFBQBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-5-10(2)12-7-6-11(8-13(12)16)9-15(3,4)14(17)18/h6-8,10H,5,9H2,1-4H3,(H,17,18).
What are the key properties of 3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid?
3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 313.24 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117498569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).