5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane

C10H19BrO2 — CID 68906149

IUPAC5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane
SMILESCCC1(CC)OCC(CCBr)CO1
InChIInChI=1S/C10H19BrO2/c1-3-10(4-2)12-7-9(5-6-11)8-13-10/h9H,3-8H2,1-2H3
InChIKeyBTXJDFLRBYKFIB-UHFFFAOYSA-N
MW251.16 g/mol
LogP2.95
Rot. Bonds4

About 5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane

5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane (PubChem CID 68906149) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane.

Molecular Properties

Compound Name5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane
PubChem CID68906149
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane
SMILESCCC1(CC)OCC(CCBr)CO1
InChIInChI=1S/C10H19BrO2/c1-3-10(4-2)12-7-9(5-6-11)8-13-10/h9H,3-8H2,1-2H3
InChIKeyBTXJDFLRBYKFIB-UHFFFAOYSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane?
The IUPAC name of 5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane (CID 68906149) is 5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane.
What is the SMILES notation for 5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane?
The canonical SMILES for 5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane is CCC1(CC)OCC(CCBr)CO1.
What is the InChIKey of 5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane?
The InChIKey is BTXJDFLRBYKFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-3-10(4-2)12-7-9(5-6-11)8-13-10/h9H,3-8H2,1-2H3.
What are the key properties of 5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane?
5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane has a molecular weight of 251.16 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-2,2-diethyl-1,3-dioxane is sourced from PubChem (CID 68906149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).