4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid

C11H13BrO3 — CID 82488625

IUPAC4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CC(=O)O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3/c1-11(15,7-10(13)14)6-8-2-4-9(12)5-3-8/h2-5,15H,6-7H2,1H3,(H,13,14)
InChIKeySJGLOOZMOWORFX-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.22
Rot. Bonds4

About 4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid

4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid (PubChem CID 82488625) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
PubChem CID82488625
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CC(=O)O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3/c1-11(15,7-10(13)14)6-8-2-4-9(12)5-3-8/h2-5,15H,6-7H2,1H3,(H,13,14)
InChIKeySJGLOOZMOWORFX-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670695
3-(4-bromophenyl)-2-hydroxy-2-methylpropanal
CID 66037437
4-hydroxy-4-methyl-5-phenylpentan-2-one
CID 121010182
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid
CID 82481446
3-(4-bromophenoxy)-3-hydroxybutanoic acid
CID 22751463
5-[(4-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934888
4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164853
5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid
CID 18736900
2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639410
4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid
CID 115220417
4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220259
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
CID 154708023

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid (CID 82488625) is 4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid is CC(O)(CC(=O)O)Cc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid?
The InChIKey is SJGLOOZMOWORFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-11(15,7-10(13)14)6-8-2-4-9(12)5-3-8/h2-5,15H,6-7H2,1H3,(H,13,14).
What are the key properties of 4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid?
4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid has a molecular weight of 273.13 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 82488625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).