3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid

C12H15BrO3 — CID 102100748

IUPAC3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(O)c(CCC(=O)O)cc1Br
InChIInChI=1S/C12H15BrO3/c1-7(2)9-6-11(14)8(5-10(9)13)3-4-12(15)16/h5-7,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyGBJXYGWRBYQTON-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.30
Rot. Bonds4

About 3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid

3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid (PubChem CID 102100748) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid
PubChem CID102100748
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(O)c(CCC(=O)O)cc1Br
InChIInChI=1S/C12H15BrO3/c1-7(2)9-6-11(14)8(5-10(9)13)3-4-12(15)16/h5-7,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyGBJXYGWRBYQTON-UHFFFAOYSA-N
XLogP3.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid (CID 102100748) is 3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid is CC(C)c1cc(O)c(CCC(=O)O)cc1Br.
What is the InChIKey of 3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid?
The InChIKey is GBJXYGWRBYQTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7(2)9-6-11(14)8(5-10(9)13)3-4-12(15)16/h5-7,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid?
3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 102100748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).