2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid

C14H17BrO4 — CID 70575275

IUPAC2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(Br)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H17BrO4/c1-4-10(3)19-13(18)14(15,12(16)17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,16,17)
InChIKeyFQUJURWPUKCXNP-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.01
Rot. Bonds5

About 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid

2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid (PubChem CID 70575275) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid
PubChem CID70575275
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(Br)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H17BrO4/c1-4-10(3)19-13(18)14(15,12(16)17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,16,17)
InChIKeyFQUJURWPUKCXNP-UHFFFAOYSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid?
The IUPAC name of 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid (CID 70575275) is 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid is CCC(C)OC(=O)C(Br)(C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid?
The InChIKey is FQUJURWPUKCXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-4-10(3)19-13(18)14(15,12(16)17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid?
2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 70575275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).