2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid

C13H15BrO4 — CID 69337835

IUPAC2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO4/c1-3-8(2)18-13(17)11(12(15)16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)
InChIKeyRCBMCOGGCJAMRS-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.96
Rot. Bonds5

About 2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid

2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid (PubChem CID 69337835) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid
PubChem CID69337835
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO4/c1-3-8(2)18-13(17)11(12(15)16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)
InChIKeyRCBMCOGGCJAMRS-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid
CID 68865702
2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid
CID 66982261
butan-2-yl 2-amino-2-phenylacetate;hydrochloride
CID 139951083
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
[(2S)-butan-2-yl] N-(4-bromophenyl)carbamate
CID 124750280
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid
CID 118693103
2-(4-bromophenyl)-4-methylhexanoic acid
CID 79440321
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 140981315
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid?
The IUPAC name of 2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid (CID 69337835) is 2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid is CCC(C)OC(=O)C(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid?
The InChIKey is RCBMCOGGCJAMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-3-8(2)18-13(17)11(12(15)16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid?
2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid has a molecular weight of 315.16 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid is sourced from PubChem (CID 69337835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).