(E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene

C9H17BrO2 — CID 13046223

IUPAC(E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene
SMILESCCOC(OCC)/C(C)=C/CBr
InChIInChI=1S/C9H17BrO2/c1-4-11-9(12-5-2)8(3)6-7-10/h6,9H,4-5,7H2,1-3H3/b8-6+
InChIKeyCFOGINPSKRZHHA-SOFGYWHQSA-N
MW237.14 g/mol
LogP2.73
Rot. Bonds6

About (E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene

(E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene (PubChem CID 13046223) has the molecular formula C9H17BrO2 and a molecular weight of 237.14 g/mol. Its IUPAC name is (E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene.

Molecular Properties

Compound Name(E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene
PubChem CID13046223
Molecular FormulaC9H17BrO2
Molecular Weight237.14 g/mol
Exact Mass236.04
IUPAC Name(E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene
SMILESCCOC(OCC)/C(C)=C/CBr
InChIInChI=1S/C9H17BrO2/c1-4-11-9(12-5-2)8(3)6-7-10/h6,9H,4-5,7H2,1-3H3/b8-6+
InChIKeyCFOGINPSKRZHHA-SOFGYWHQSA-N
XLogP2.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 52.73
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-diethoxy-2-methylbut-2-ene?
The IUPAC name of (E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene (CID 13046223) is (E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene.
What is the SMILES notation for (E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene?
The canonical SMILES for (E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene is CCOC(OCC)/C(C)=C/CBr.
What is the InChIKey of (E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene?
The InChIKey is CFOGINPSKRZHHA-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H17BrO2/c1-4-11-9(12-5-2)8(3)6-7-10/h6,9H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of (E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene?
(E)-4-bromo-1,1-diethoxy-2-methylbut-2-ene has a molecular weight of 237.14 g/mol, XLogP of 2.73, 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-diethoxy-2-methylbut-2-ene is sourced from PubChem (CID 13046223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).