2-bromo-1,1-diethoxybut-2-ene

C8H15BrO2 — CID 71343721

IUPAC2-bromo-1,1-diethoxybut-2-ene
SMILESCC=C(Br)C(OCC)OCC
InChIInChI=1S/C8H15BrO2/c1-4-7(9)8(10-5-2)11-6-3/h4,8H,5-6H2,1-3H3
InChIKeyQFZSCQMDGZILRH-UHFFFAOYSA-N
MW223.11 g/mol
LogP2.68
Rot. Bonds5

About 2-bromo-1,1-diethoxybut-2-ene

2-bromo-1,1-diethoxybut-2-ene (PubChem CID 71343721) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is 2-bromo-1,1-diethoxybut-2-ene.

Molecular Properties

Compound Name2-bromo-1,1-diethoxybut-2-ene
PubChem CID71343721
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name2-bromo-1,1-diethoxybut-2-ene
SMILESCC=C(Br)C(OCC)OCC
InChIInChI=1S/C8H15BrO2/c1-4-7(9)8(10-5-2)11-6-3/h4,8H,5-6H2,1-3H3
InChIKeyQFZSCQMDGZILRH-UHFFFAOYSA-N
XLogP2.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-bromo-1,1-diethoxybut-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1-diethoxybut-2-ene?
The IUPAC name of 2-bromo-1,1-diethoxybut-2-ene (CID 71343721) is 2-bromo-1,1-diethoxybut-2-ene.
What is the SMILES notation for 2-bromo-1,1-diethoxybut-2-ene?
The canonical SMILES for 2-bromo-1,1-diethoxybut-2-ene is CC=C(Br)C(OCC)OCC.
What is the InChIKey of 2-bromo-1,1-diethoxybut-2-ene?
The InChIKey is QFZSCQMDGZILRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-4-7(9)8(10-5-2)11-6-3/h4,8H,5-6H2,1-3H3.
What are the key properties of 2-bromo-1,1-diethoxybut-2-ene?
2-bromo-1,1-diethoxybut-2-ene has a molecular weight of 223.11 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1-diethoxybut-2-ene is sourced from PubChem (CID 71343721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).