4-bromo-2-methoxycarbonylbutanoic acid

C6H9BrO4 — CID 84725637

IUPAC4-bromo-2-methoxycarbonylbutanoic acid
SMILESCOC(=O)C(CCBr)C(=O)O
InChIInChI=1S/C6H9BrO4/c1-11-6(10)4(2-3-7)5(8)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyOFPYVIXBGWOWLI-UHFFFAOYSA-N
MW225.04 g/mol
LogP0.65
Rot. Bonds4

About 4-bromo-2-methoxycarbonylbutanoic acid

4-bromo-2-methoxycarbonylbutanoic acid (PubChem CID 84725637) has the molecular formula C6H9BrO4 and a molecular weight of 225.04 g/mol. Its IUPAC name is 4-bromo-2-methoxycarbonylbutanoic acid.

Molecular Properties

Compound Name4-bromo-2-methoxycarbonylbutanoic acid
PubChem CID84725637
Molecular FormulaC6H9BrO4
Molecular Weight225.04 g/mol
Exact Mass223.97
IUPAC Name4-bromo-2-methoxycarbonylbutanoic acid
SMILESCOC(=O)C(CCBr)C(=O)O
InChIInChI=1S/C6H9BrO4/c1-11-6(10)4(2-3-7)5(8)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyOFPYVIXBGWOWLI-UHFFFAOYSA-N
XLogP0.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-2-hydroxybutanoate
CID 19019154
methyl 4-bromo-2-(bromomethyl)butanoate
CID 19010950
[(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid
CID 87565954
2-methoxycarbonyl-4-(2-methoxyethoxy)butanoic acid
CID 103973267
6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
CID 103973338
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
5-ethoxy-2-methoxycarbonylpentanoic acid
CID 103973323
4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid
CID 106736002
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
CID 71407923
2-methoxycarbonyl-4-methylheptanoic acid
CID 103973369
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxycarbonylbutanoic acid?
The IUPAC name of 4-bromo-2-methoxycarbonylbutanoic acid (CID 84725637) is 4-bromo-2-methoxycarbonylbutanoic acid.
What is the SMILES notation for 4-bromo-2-methoxycarbonylbutanoic acid?
The canonical SMILES for 4-bromo-2-methoxycarbonylbutanoic acid is COC(=O)C(CCBr)C(=O)O.
What is the InChIKey of 4-bromo-2-methoxycarbonylbutanoic acid?
The InChIKey is OFPYVIXBGWOWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO4/c1-11-6(10)4(2-3-7)5(8)9/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of 4-bromo-2-methoxycarbonylbutanoic acid?
4-bromo-2-methoxycarbonylbutanoic acid has a molecular weight of 225.04 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxycarbonylbutanoic acid is sourced from PubChem (CID 84725637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).