1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene

C9H17BrO2 — CID 15059764

IUPAC1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene
SMILESCCOC(CBr)OCC=C(C)C
InChIInChI=1S/C9H17BrO2/c1-4-11-9(7-10)12-6-5-8(2)3/h5,9H,4,6-7H2,1-3H3
InChIKeyDKLTXWKIAFPBFY-UHFFFAOYSA-N
MW237.14 g/mol
LogP2.73
Rot. Bonds6

About 1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene

1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene (PubChem CID 15059764) has the molecular formula C9H17BrO2 and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene.

Molecular Properties

Compound Name1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene
PubChem CID15059764
Molecular FormulaC9H17BrO2
Molecular Weight237.14 g/mol
Exact Mass236.04
IUPAC Name1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene
SMILESCCOC(CBr)OCC=C(C)C
InChIInChI=1S/C9H17BrO2/c1-4-11-9(7-10)12-6-5-8(2)3/h5,9H,4,6-7H2,1-3H3
InChIKeyDKLTXWKIAFPBFY-UHFFFAOYSA-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'}

Analyze 1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene?
The IUPAC name of 1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene (CID 15059764) is 1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene.
What is the SMILES notation for 1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene?
The canonical SMILES for 1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene is CCOC(CBr)OCC=C(C)C.
What is the InChIKey of 1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene?
The InChIKey is DKLTXWKIAFPBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2/c1-4-11-9(7-10)12-6-5-8(2)3/h5,9H,4,6-7H2,1-3H3.
What are the key properties of 1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene?
1-(2-bromo-1-ethoxyethoxy)-3-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 1-(2-bromo-1-ethoxyethoxy)-3-methylbut-2-ene is sourced from PubChem (CID 15059764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).