2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane

C10H17BrO2 — CID 54385907

IUPAC2-(2-bromoethyl)-5-but-1-enyl-1,3-dioxane
SMILESCCC=CC1COC(OC1)CCBr
InChIInChI=1S/C10H17BrO2/c1-2-3-4-9-7-12-10(5-6-11)13-8-9/h3-4,9-10H,2,5-8H2,1H3
InChIKeyVDFGHUHMXWGHHM-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.50
Rot. Bonds4

About 2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane

2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane (PubChem CID 54385907) has the molecular formula C10H17BrO2 and a molecular weight of 249.14 g/mol. Its IUPAC name is 2-(2-bromoethyl)-5-but-1-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane
PubChem CID54385907
Molecular FormulaC10H17BrO2
Molecular Weight249.14 g/mol
Exact Mass248.04
IUPAC Name2-(2-bromoethyl)-5-but-1-enyl-1,3-dioxane
SMILESCCC=CC1COC(OC1)CCBr
InChIInChI=1S/C10H17BrO2/c1-2-3-4-9-7-12-10(5-6-11)13-8-9/h3-4,9-10H,2,5-8H2,1H3
InChIKeyVDFGHUHMXWGHHM-UHFFFAOYSA-N
XLogP2.50
TPSA18.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity151

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane?
The IUPAC name of 2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane (CID 54385907) is 2-(2-bromoethyl)-5-but-1-enyl-1,3-dioxane.
What is the SMILES notation for 2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane?
The canonical SMILES for 2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane is CCC=CC1COC(OC1)CCBr.
What is the InChIKey of 2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane?
The InChIKey is VDFGHUHMXWGHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-2-3-4-9-7-12-10(5-6-11)13-8-9/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane?
2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane has a molecular weight of 249.14 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane is sourced from PubChem (CID 54385907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).