1-bromo-1-ethoxybut-2-ene

C6H11BrO — CID 57041040

IUPAC1-bromo-1-ethoxybut-2-ene
SMILESCC=CC(Br)OCC
InChIInChI=1S/C6H11BrO/c1-3-5-6(7)8-4-2/h3,5-6H,4H2,1-2H3
InChIKeyOEKDCUODHAENBK-UHFFFAOYSA-N
MW179.06 g/mol
LogP2.32
Rot. Bonds3

About 1-bromo-1-ethoxybut-2-ene

1-bromo-1-ethoxybut-2-ene (PubChem CID 57041040) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 1-bromo-1-ethoxybut-2-ene.

Molecular Properties

Compound Name1-bromo-1-ethoxybut-2-ene
PubChem CID57041040
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name1-bromo-1-ethoxybut-2-ene
SMILESCC=CC(Br)OCC
InChIInChI=1S/C6H11BrO/c1-3-5-6(7)8-4-2/h3,5-6H,4H2,1-2H3
InChIKeyOEKDCUODHAENBK-UHFFFAOYSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-ethoxybut-2-ene?
The IUPAC name of 1-bromo-1-ethoxybut-2-ene (CID 57041040) is 1-bromo-1-ethoxybut-2-ene.
What is the SMILES notation for 1-bromo-1-ethoxybut-2-ene?
The canonical SMILES for 1-bromo-1-ethoxybut-2-ene is CC=CC(Br)OCC.
What is the InChIKey of 1-bromo-1-ethoxybut-2-ene?
The InChIKey is OEKDCUODHAENBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c1-3-5-6(7)8-4-2/h3,5-6H,4H2,1-2H3.
What are the key properties of 1-bromo-1-ethoxybut-2-ene?
1-bromo-1-ethoxybut-2-ene has a molecular weight of 179.06 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-ethoxybut-2-ene is sourced from PubChem (CID 57041040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).