2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid

C12H13BrO3 — CID 175011674

IUPAC2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC=O)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-2-12(7-8-14,11(15)16)9-3-5-10(13)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyINIJYCCWOKPXLQ-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.77
Rot. Bonds5

About 2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid

2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid (PubChem CID 175011674) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid
PubChem CID175011674
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC=O)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-2-12(7-8-14,11(15)16)9-3-5-10(13)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyINIJYCCWOKPXLQ-UHFFFAOYSA-N
XLogP2.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxoethyl)-2-phenyltetradecanoic acid
CID 175108825
2-(4-bromophenyl)-2-ethylbutanal
CID 86672302
(3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid
CID 87233210
(2R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid
CID 87233212
2-(4-bromophenyl)-2-methoxybutanoic acid
CID 83845054
3-amino-3-(4-bromophenyl)pentanoic acid
CID 64664733
2-amino-2-(4-bromophenyl)pentanoic acid
CID 83743848
(2R)-2-(4-bromophenyl)-2-ethylpent-4-enal
CID 138970188
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
methyl 2-amino-2-(4-bromophenyl)butanoate
CID 60795428
(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 97304467
3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid
CID 66096424

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid?
The IUPAC name of 2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid (CID 175011674) is 2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid is CCC(CC=O)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid?
The InChIKey is INIJYCCWOKPXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-2-12(7-8-14,11(15)16)9-3-5-10(13)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid?
2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid has a molecular weight of 285.14 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid is sourced from PubChem (CID 175011674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).