ethyl 2-bromo-4-hydroxybutanoate

C6H11BrO3 — CID 13439669

IUPACethyl 2-bromo-4-hydroxybutanoate
SMILESCCOC(=O)C(Br)CCO
InChIInChI=1S/C6H11BrO3/c1-2-10-6(9)5(7)3-4-8/h5,8H,2-4H2,1H3
InChIKeyDAELJHVSFZPJIL-UHFFFAOYSA-N
MW211.05 g/mol
LogP0.70
Rot. Bonds4

About ethyl 2-bromo-4-hydroxybutanoate

ethyl 2-bromo-4-hydroxybutanoate (PubChem CID 13439669) has the molecular formula C6H11BrO3 and a molecular weight of 211.05 g/mol. Its IUPAC name is ethyl 2-bromo-4-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-hydroxybutanoate
PubChem CID13439669
Molecular FormulaC6H11BrO3
Molecular Weight211.05 g/mol
Exact Mass209.99
IUPAC Nameethyl 2-bromo-4-hydroxybutanoate
SMILESCCOC(=O)C(Br)CCO
InChIInChI=1S/C6H11BrO3/c1-2-10-6(9)5(7)3-4-8/h5,8H,2-4H2,1H3
InChIKeyDAELJHVSFZPJIL-UHFFFAOYSA-N
XLogP0.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.05
LogP ≤ 50.70
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

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CID 58845550
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ethyl (2R)-2-bromopropanoate
CID 7003709
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ethyl 3,5-dihydroxy-2-propylpentanoate
CID 89428861
ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 155658105
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CID 174876844
octyl 2-bromododecanoate
CID 146451299

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-hydroxybutanoate?
The IUPAC name of ethyl 2-bromo-4-hydroxybutanoate (CID 13439669) is ethyl 2-bromo-4-hydroxybutanoate.
What is the SMILES notation for ethyl 2-bromo-4-hydroxybutanoate?
The canonical SMILES for ethyl 2-bromo-4-hydroxybutanoate is CCOC(=O)C(Br)CCO.
What is the InChIKey of ethyl 2-bromo-4-hydroxybutanoate?
The InChIKey is DAELJHVSFZPJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO3/c1-2-10-6(9)5(7)3-4-8/h5,8H,2-4H2,1H3.
What are the key properties of ethyl 2-bromo-4-hydroxybutanoate?
ethyl 2-bromo-4-hydroxybutanoate has a molecular weight of 211.05 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-hydroxybutanoate is sourced from PubChem (CID 13439669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).