methyl 4-bromo-2-hydroxybutanoate

C5H9BrO3 — CID 19019154

IUPACmethyl 4-bromo-2-hydroxybutanoate
SMILESCOC(=O)C(O)CCBr
InChIInChI=1S/C5H9BrO3/c1-9-5(8)4(7)2-3-6/h4,7H,2-3H2,1H3
InChIKeyKBGBHCWBGXLPEJ-UHFFFAOYSA-N
MW197.03 g/mol
LogP0.31
Rot. Bonds3

About methyl 4-bromo-2-hydroxybutanoate

methyl 4-bromo-2-hydroxybutanoate (PubChem CID 19019154) has the molecular formula C5H9BrO3 and a molecular weight of 197.03 g/mol. Its IUPAC name is methyl 4-bromo-2-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-hydroxybutanoate
PubChem CID19019154
Molecular FormulaC5H9BrO3
Molecular Weight197.03 g/mol
Exact Mass195.97
IUPAC Namemethyl 4-bromo-2-hydroxybutanoate
SMILESCOC(=O)C(O)CCBr
InChIInChI=1S/C5H9BrO3/c1-9-5(8)4(7)2-3-6/h4,7H,2-3H2,1H3
InChIKeyKBGBHCWBGXLPEJ-UHFFFAOYSA-N
XLogP0.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.03
LogP ≤ 50.31
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

methyl 2-hydroxypentanoate
CID 543619
propyl 4-bromo-2-hydroxybutanoate
CID 54121081
methyl 4-bromo-2-(bromomethyl)butanoate
CID 19010950
4-bromo-2-methoxycarbonylbutanoic acid
CID 84725637
(4R)-4-hydroxy-5-methoxy-5-oxopentanoic acid
CID 92975324
methyl 5-chloro-2-hydroxypentanoate
CID 55302399
methyl (2S)-2-hydroxyheptanoate
CID 71444954
dimethyl 2-hydroxyhexanedioate
CID 13448463
methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate
CID 160963713
[(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid
CID 87565954
15-hydroxy-16-methoxy-16-oxohexadecanoic acid
CID 71336808

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-hydroxybutanoate?
The IUPAC name of methyl 4-bromo-2-hydroxybutanoate (CID 19019154) is methyl 4-bromo-2-hydroxybutanoate.
What is the SMILES notation for methyl 4-bromo-2-hydroxybutanoate?
The canonical SMILES for methyl 4-bromo-2-hydroxybutanoate is COC(=O)C(O)CCBr.
What is the InChIKey of methyl 4-bromo-2-hydroxybutanoate?
The InChIKey is KBGBHCWBGXLPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO3/c1-9-5(8)4(7)2-3-6/h4,7H,2-3H2,1H3.
What are the key properties of methyl 4-bromo-2-hydroxybutanoate?
methyl 4-bromo-2-hydroxybutanoate has a molecular weight of 197.03 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-hydroxybutanoate is sourced from PubChem (CID 19019154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).