(E)-4-bromo-1,1-diethoxybut-2-ene

C8H15BrO2 — CID 14179247

IUPAC(E)-4-bromo-1,1-diethoxybut-2-ene
SMILESCCOC(/C=C/CBr)OCC
InChIInChI=1S/C8H15BrO2/c1-3-10-8(11-4-2)6-5-7-9/h5-6,8H,3-4,7H2,1-2H3/b6-5+
InChIKeyWRXRSIBAGAGYRY-AATRIKPKSA-N
MW223.11 g/mol
LogP2.34
Rot. Bonds6

About (E)-4-bromo-1,1-diethoxybut-2-ene

(E)-4-bromo-1,1-diethoxybut-2-ene (PubChem CID 14179247) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is (E)-4-bromo-1,1-diethoxybut-2-ene.

Molecular Properties

Compound Name(E)-4-bromo-1,1-diethoxybut-2-ene
PubChem CID14179247
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name(E)-4-bromo-1,1-diethoxybut-2-ene
SMILESCCOC(/C=C/CBr)OCC
InChIInChI=1S/C8H15BrO2/c1-3-10-8(11-4-2)6-5-7-9/h5-6,8H,3-4,7H2,1-2H3/b6-5+
InChIKeyWRXRSIBAGAGYRY-AATRIKPKSA-N
XLogP2.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-1,1-diethoxybut-2-ene?
The IUPAC name of (E)-4-bromo-1,1-diethoxybut-2-ene (CID 14179247) is (E)-4-bromo-1,1-diethoxybut-2-ene.
What is the SMILES notation for (E)-4-bromo-1,1-diethoxybut-2-ene?
The canonical SMILES for (E)-4-bromo-1,1-diethoxybut-2-ene is CCOC(/C=C/CBr)OCC.
What is the InChIKey of (E)-4-bromo-1,1-diethoxybut-2-ene?
The InChIKey is WRXRSIBAGAGYRY-AATRIKPKSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-3-10-8(11-4-2)6-5-7-9/h5-6,8H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of (E)-4-bromo-1,1-diethoxybut-2-ene?
(E)-4-bromo-1,1-diethoxybut-2-ene has a molecular weight of 223.11 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-1,1-diethoxybut-2-ene is sourced from PubChem (CID 14179247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).