(2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane

C9H17BrO2 — CID 97304593

IUPAC(2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane
SMILESCCC[C@H]1OCCO[C@@H]1CCBr
InChIInChI=1S/C9H17BrO2/c1-2-3-8-9(4-5-10)12-7-6-11-8/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyMDEKVJJRUARQTG-RKDXNWHRSA-N
MW237.14 g/mol
LogP2.36
Rot. Bonds4

About (2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane

(2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane (PubChem CID 97304593) has the molecular formula C9H17BrO2 and a molecular weight of 237.14 g/mol. Its IUPAC name is (2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane.

Molecular Properties

Compound Name(2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane
PubChem CID97304593
Molecular FormulaC9H17BrO2
Molecular Weight237.14 g/mol
Exact Mass236.04
IUPAC Name(2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane
SMILESCCC[C@H]1OCCO[C@@H]1CCBr
InChIInChI=1S/C9H17BrO2/c1-2-3-8-9(4-5-10)12-7-6-11-8/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyMDEKVJJRUARQTG-RKDXNWHRSA-N
XLogP2.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-propyloxolane
CID 156747497
3-chloro-2-propyloxolane
CID 13494559
2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane
CID 169430441
2-(2-bromoethyl)-1,3-dioxane;pentane
CID 174799971
(2-propyloxolan-3-yl)methanamine
CID 79368036
(2S,3R)-2-(bromomethyl)-3-propyloxirane
CID 11073978
(2R,3R)-2-(2-bromoethyl)-3-ethyloxirane
CID 102376956
6-(3-decyl-1,4-dioxan-2-yl)hexan-1-ol
CID 67872617
3-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 23172287
2-propyl-4,7-dioxaspiro[2.4]heptane
CID 134922933
(2S,3S)-2-methyl-3-propyloxirane
CID 22844896
(3R)-3,5-dimethyl-2-propyloxolane;ethane
CID 156747522

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane?
The IUPAC name of (2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane (CID 97304593) is (2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane.
What is the SMILES notation for (2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane?
The canonical SMILES for (2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane is CCC[C@H]1OCCO[C@@H]1CCBr.
What is the InChIKey of (2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane?
The InChIKey is MDEKVJJRUARQTG-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17BrO2/c1-2-3-8-9(4-5-10)12-7-6-11-8/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane?
(2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane has a molecular weight of 237.14 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane is sourced from PubChem (CID 97304593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).