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

C8H15BrO2 — CID 72728219

IUPAC4-bromo-1,1-diethoxybut-2-ene
SMILESCCOC(C=CCBr)OCC
InChIInChI=1S/C8H15BrO2/c1-3-10-8(11-4-2)6-5-7-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyWRXRSIBAGAGYRY-UHFFFAOYSA-N
MW223.11 g/mol
LogP2.34
Rot. Bonds6

About 4-bromo-1,1-diethoxybut-2-ene

4-bromo-1,1-diethoxybut-2-ene (PubChem CID 72728219) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is 4-bromo-1,1-diethoxybut-2-ene.

Molecular Properties

Compound Name4-bromo-1,1-diethoxybut-2-ene
PubChem CID72728219
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name4-bromo-1,1-diethoxybut-2-ene
SMILESCCOC(C=CCBr)OCC
InChIInChI=1S/C8H15BrO2/c1-3-10-8(11-4-2)6-5-7-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyWRXRSIBAGAGYRY-UHFFFAOYSA-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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Related Compounds

2,5-Dihydro-2,5-dimethoxyfuran
CID 78974
trans-2-Butenal diethyl acetal
CID 6278424
1,1-Diethoxy-2-butene
CID 99778
Propionaldehyde dicrotyl acetal
CID 6437580
2-Methyl-4,7-dihydro-1,3-dioxepine
CID 10351672
2-Methoxy-2,5-dihydrofuran
CID 54372438
1,1-Bis(allyloxy)-2-bromo-2-butene
CID 5469951
AC1Lcug2
CID 637543
3-Bromo-2,5-dimethoxy-2,5-dihydrofuran
CID 11160099
3-(2-Bromo-1-ethoxyethoxy)penta-1,4-diene
CID 85772175
(2E)-1,1-Dibutoxybut-2-ene
CID 5355525
cis-2,5-Dimethoxy-2,5-dihydrofuran
CID 7057910

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1-diethoxybut-2-ene?
The IUPAC name of 4-bromo-1,1-diethoxybut-2-ene (CID 72728219) is 4-bromo-1,1-diethoxybut-2-ene.
What is the SMILES notation for 4-bromo-1,1-diethoxybut-2-ene?
The canonical SMILES for 4-bromo-1,1-diethoxybut-2-ene is CCOC(C=CCBr)OCC.
What is the InChIKey of 4-bromo-1,1-diethoxybut-2-ene?
The InChIKey is WRXRSIBAGAGYRY-UHFFFAOYSA-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.
What are the key properties of 4-bromo-1,1-diethoxybut-2-ene?
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 4-bromo-1,1-diethoxybut-2-ene is sourced from PubChem (CID 72728219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).