2-bromo-4-ethoxybutanal

C6H11BrO2 — CID 91608133

IUPAC2-bromo-4-ethoxybutanal
SMILESCCOCCC(Br)C=O
InChIInChI=1S/C6H11BrO2/c1-2-9-4-3-6(7)5-8/h5-6H,2-4H2,1H3
InChIKeyHZSRELZEUHBPIH-UHFFFAOYSA-N
MW195.06 g/mol
LogP1.38
Rot. Bonds5

About 2-bromo-4-ethoxybutanal

2-bromo-4-ethoxybutanal (PubChem CID 91608133) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is 2-bromo-4-ethoxybutanal.

Molecular Properties

Compound Name2-bromo-4-ethoxybutanal
PubChem CID91608133
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Name2-bromo-4-ethoxybutanal
SMILESCCOCCC(Br)C=O
InChIInChI=1S/C6H11BrO2/c1-2-9-4-3-6(7)5-8/h5-6H,2-4H2,1H3
InChIKeyHZSRELZEUHBPIH-UHFFFAOYSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-ethoxybutanal?
The IUPAC name of 2-bromo-4-ethoxybutanal (CID 91608133) is 2-bromo-4-ethoxybutanal.
What is the SMILES notation for 2-bromo-4-ethoxybutanal?
The canonical SMILES for 2-bromo-4-ethoxybutanal is CCOCCC(Br)C=O.
What is the InChIKey of 2-bromo-4-ethoxybutanal?
The InChIKey is HZSRELZEUHBPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2/c1-2-9-4-3-6(7)5-8/h5-6H,2-4H2,1H3.
What are the key properties of 2-bromo-4-ethoxybutanal?
2-bromo-4-ethoxybutanal has a molecular weight of 195.06 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-ethoxybutanal is sourced from PubChem (CID 91608133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).