2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane

C10H17BrO2 — CID 22910718

IUPAC2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane
SMILESCC/C=C/C1COC(CCBr)OC1
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/b4-3+
InChIKeyVDFGHUHMXWGHHM-ONEGZZNKSA-N
MW249.15 g/mol
LogP2.73
Rot. Bonds4

About 2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane

2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane (PubChem CID 22910718) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is 2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane
PubChem CID22910718
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane
SMILESCC/C=C/C1COC(CCBr)OC1
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/b4-3+
InChIKeyVDFGHUHMXWGHHM-ONEGZZNKSA-N
XLogP2.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane?
The IUPAC name of 2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane (CID 22910718) is 2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane is CC/C=C/C1COC(CCBr)OC1.
What is the InChIKey of 2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane?
The InChIKey is VDFGHUHMXWGHHM-ONEGZZNKSA-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/b4-3+.
What are the key properties of 2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane?
2-(2-bromoethyl)-5-[(E)-but-1-enyl]-1,3-dioxane has a molecular weight of 249.15 g/mol, XLogP of 2.73, 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-[(E)-but-1-enyl]-1,3-dioxane is sourced from PubChem (CID 22910718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).