4-(2-bromoethoxy)-4-oxobutanoic acid

C6H9BrO4 — CID 3289614

IUPAC4-(2-bromoethoxy)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCBr
InChIInChI=1S/C6H9BrO4/c7-3-4-11-6(10)2-1-5(8)9/h1-4H2,(H,8,9)
InChIKeyMEQSLFRDECNCTH-UHFFFAOYSA-N
MW225.04 g/mol
LogP0.79
Rot. Bonds5

About 4-(2-bromoethoxy)-4-oxobutanoic acid

4-(2-bromoethoxy)-4-oxobutanoic acid (PubChem CID 3289614) has the molecular formula C6H9BrO4 and a molecular weight of 225.04 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-bromoethoxy)-4-oxobutanoic acid
PubChem CID3289614
Molecular FormulaC6H9BrO4
Molecular Weight225.04 g/mol
Exact Mass223.97
IUPAC Name4-(2-bromoethoxy)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCBr
InChIInChI=1S/C6H9BrO4/c7-3-4-11-6(10)2-1-5(8)9/h1-4H2,(H,8,9)
InChIKeyMEQSLFRDECNCTH-UHFFFAOYSA-N
XLogP0.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
CID 59383186
2-bromoethyl 3-aminopropanoate
CID 15703163
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
bis(4-bromobutyl) butanedioate
CID 90257094
2-bromoethyl hexanoate
CID 22688
4-oxo-4-(2-sulfoethoxy)butanoic acid
CID 129061829
4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid
CID 89178356
2-bromoethyl 3-phenylpropanoate
CID 101450584
bis(3-bromopropyl) hexanedioate
CID 11188379
2-amino-4-(3-carboxypropanoyloxy)butanoic acid
CID 954
4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid
CID 58884340

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(2-bromoethoxy)-4-oxobutanoic acid (CID 3289614) is 4-(2-bromoethoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-bromoethoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-bromoethoxy)-4-oxobutanoic acid is O=C(O)CCC(=O)OCCBr.
What is the InChIKey of 4-(2-bromoethoxy)-4-oxobutanoic acid?
The InChIKey is MEQSLFRDECNCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO4/c7-3-4-11-6(10)2-1-5(8)9/h1-4H2,(H,8,9).
What are the key properties of 4-(2-bromoethoxy)-4-oxobutanoic acid?
4-(2-bromoethoxy)-4-oxobutanoic acid has a molecular weight of 225.04 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-4-oxobutanoic acid is sourced from PubChem (CID 3289614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).