2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid

C12H13BrO4 — CID 117484747

IUPAC2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
SMILESCc1c(Br)cc(C(C)C)c(O)c1C(=O)C(=O)O
InChIInChI=1S/C12H13BrO4/c1-5(2)7-4-8(13)6(3)9(10(7)14)11(15)12(16)17/h4-5,14H,1-3H3,(H,16,17)
InChIKeyYALZQRWJWDUATF-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.85
Rot. Bonds3

About 2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid

2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid (PubChem CID 117484747) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
PubChem CID117484747
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
SMILESCc1c(Br)cc(C(C)C)c(O)c1C(=O)C(=O)O
InChIInChI=1S/C12H13BrO4/c1-5(2)7-4-8(13)6(3)9(10(7)14)11(15)12(16)17/h4-5,14H,1-3H3,(H,16,17)
InChIKeyYALZQRWJWDUATF-UHFFFAOYSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid (CID 117484747) is 2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid is Cc1c(Br)cc(C(C)C)c(O)c1C(=O)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid?
The InChIKey is YALZQRWJWDUATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-5(2)7-4-8(13)6(3)9(10(7)14)11(15)12(16)17/h4-5,14H,1-3H3,(H,16,17).
What are the key properties of 2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid?
2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid has a molecular weight of 301.14 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117484747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).