(2S,6R)-4-bromo-2,6-dipropyloxane

C11H21BrO — CID 131844417

IUPAC(2S,6R)-4-bromo-2,6-dipropyloxane
SMILESCCC[C@@H]1CC(Br)C[C@H](CCC)O1
InChIInChI=1S/C11H21BrO/c1-3-5-10-7-9(12)8-11(13-10)6-4-2/h9-11H,3-8H2,1-2H3/t9?,10-,11+
InChIKeyWWIFLHQVSCZKBA-FGWVZKOKSA-N
MW249.19 g/mol
LogP3.90
Rot. Bonds4

About (2S,6R)-4-bromo-2,6-dipropyloxane

(2S,6R)-4-bromo-2,6-dipropyloxane (PubChem CID 131844417) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is (2S,6R)-4-bromo-2,6-dipropyloxane.

Molecular Properties

Compound Name(2S,6R)-4-bromo-2,6-dipropyloxane
PubChem CID131844417
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name(2S,6R)-4-bromo-2,6-dipropyloxane
SMILESCCC[C@@H]1CC(Br)C[C@H](CCC)O1
InChIInChI=1S/C11H21BrO/c1-3-5-10-7-9(12)8-11(13-10)6-4-2/h9-11H,3-8H2,1-2H3/t9?,10-,11+
InChIKeyWWIFLHQVSCZKBA-FGWVZKOKSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S,6R)-4-bromo-2,6-dipropyloxane?
The IUPAC name of (2S,6R)-4-bromo-2,6-dipropyloxane (CID 131844417) is (2S,6R)-4-bromo-2,6-dipropyloxane.
What is the SMILES notation for (2S,6R)-4-bromo-2,6-dipropyloxane?
The canonical SMILES for (2S,6R)-4-bromo-2,6-dipropyloxane is CCC[C@@H]1CC(Br)C[C@H](CCC)O1.
What is the InChIKey of (2S,6R)-4-bromo-2,6-dipropyloxane?
The InChIKey is WWIFLHQVSCZKBA-FGWVZKOKSA-N. The full InChI is InChI=1S/C11H21BrO/c1-3-5-10-7-9(12)8-11(13-10)6-4-2/h9-11H,3-8H2,1-2H3/t9?,10-,11+.
What are the key properties of (2S,6R)-4-bromo-2,6-dipropyloxane?
(2S,6R)-4-bromo-2,6-dipropyloxane has a molecular weight of 249.19 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-bromo-2,6-dipropyloxane is sourced from PubChem (CID 131844417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).