4-bromo-2-ethoxybutanoic acid

C6H11BrO3 — CID 174871505

IUPAC4-bromo-2-ethoxybutanoic acid
SMILESCCOC(CCBr)C(=O)O
InChIInChI=1S/C6H11BrO3/c1-2-10-5(3-4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyMDHYSRYSMCRAJU-UHFFFAOYSA-N
MW211.05 g/mol
LogP1.26
Rot. Bonds5

About 4-bromo-2-ethoxybutanoic acid

4-bromo-2-ethoxybutanoic acid (PubChem CID 174871505) has the molecular formula C6H11BrO3 and a molecular weight of 211.05 g/mol. Its IUPAC name is 4-bromo-2-ethoxybutanoic acid.

Molecular Properties

Compound Name4-bromo-2-ethoxybutanoic acid
PubChem CID174871505
Molecular FormulaC6H11BrO3
Molecular Weight211.05 g/mol
Exact Mass209.99
IUPAC Name4-bromo-2-ethoxybutanoic acid
SMILESCCOC(CCBr)C(=O)O
InChIInChI=1S/C6H11BrO3/c1-2-10-5(3-4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyMDHYSRYSMCRAJU-UHFFFAOYSA-N
XLogP1.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.05
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethoxybutanoic acid?
The IUPAC name of 4-bromo-2-ethoxybutanoic acid (CID 174871505) is 4-bromo-2-ethoxybutanoic acid.
What is the SMILES notation for 4-bromo-2-ethoxybutanoic acid?
The canonical SMILES for 4-bromo-2-ethoxybutanoic acid is CCOC(CCBr)C(=O)O.
What is the InChIKey of 4-bromo-2-ethoxybutanoic acid?
The InChIKey is MDHYSRYSMCRAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO3/c1-2-10-5(3-4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 4-bromo-2-ethoxybutanoic acid?
4-bromo-2-ethoxybutanoic acid has a molecular weight of 211.05 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethoxybutanoic acid is sourced from PubChem (CID 174871505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).