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

C7H13BrO2 — CID 18595210

IUPAC(E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene
SMILESCOC(OC)/C(C)=C/CBr
InChIInChI=1S/C7H13BrO2/c1-6(4-5-8)7(9-2)10-3/h4,7H,5H2,1-3H3/b6-4+
InChIKeyGXGSDWLYNXJZAJ-GQCTYLIASA-N
MW209.08 g/mol
LogP1.95
Rot. Bonds4

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

(E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene (PubChem CID 18595210) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is (E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene.

Molecular Properties

Compound Name(E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene
PubChem CID18595210
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name(E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene
SMILESCOC(OC)/C(C)=C/CBr
InChIInChI=1S/C7H13BrO2/c1-6(4-5-8)7(9-2)10-3/h4,7H,5H2,1-3H3/b6-4+
InChIKeyGXGSDWLYNXJZAJ-GQCTYLIASA-N
XLogP1.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 51.95
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-dimethoxy-2-methylbut-2-ene?
The IUPAC name of (E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene (CID 18595210) is (E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene.
What is the SMILES notation for (E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene?
The canonical SMILES for (E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene is COC(OC)/C(C)=C/CBr.
What is the InChIKey of (E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene?
The InChIKey is GXGSDWLYNXJZAJ-GQCTYLIASA-N. The full InChI is InChI=1S/C7H13BrO2/c1-6(4-5-8)7(9-2)10-3/h4,7H,5H2,1-3H3/b6-4+.
What are the key properties of (E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene?
(E)-4-bromo-1,1-dimethoxy-2-methylbut-2-ene has a molecular weight of 209.08 g/mol, XLogP of 1.95, 4 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-dimethoxy-2-methylbut-2-ene is sourced from PubChem (CID 18595210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).