(E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene

C7H13BrO2 — CID 10899837

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

About (E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene

(E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene (PubChem CID 10899837) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is (E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene.

Molecular Properties

Compound Name(E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene
PubChem CID10899837
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name(E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene
SMILESCOC(/C=C(\C)CBr)OC
InChIInChI=1S/C7H13BrO2/c1-6(5-8)4-7(9-2)10-3/h4,7H,5H2,1-3H3/b6-4+
InChIKeyNWXAXTQMYRQNKU-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-3-methylbut-2-ene?
The IUPAC name of (E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene (CID 10899837) is (E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene.
What is the SMILES notation for (E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene?
The canonical SMILES for (E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene is COC(/C=C(\C)CBr)OC.
What is the InChIKey of (E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene?
The InChIKey is NWXAXTQMYRQNKU-GQCTYLIASA-N. The full InChI is InChI=1S/C7H13BrO2/c1-6(5-8)4-7(9-2)10-3/h4,7H,5H2,1-3H3/b6-4+.
What are the key properties of (E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene?
(E)-4-bromo-1,1-dimethoxy-3-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-3-methylbut-2-ene is sourced from PubChem (CID 10899837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).