(2R,4R)-4-bromo-2-(2-methylpropyl)oxane

C9H17BrO — CID 102039282

IUPAC(2R,4R)-4-bromo-2-(2-methylpropyl)oxane
SMILESCC(C)C[C@@H]1C[C@H](Br)CCO1
InChIInChI=1S/C9H17BrO/c1-7(2)5-9-6-8(10)3-4-11-9/h7-9H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyLENWKZWDRVGTRB-RKDXNWHRSA-N
MW221.14 g/mol
LogP2.97
Rot. Bonds2

About (2R,4R)-4-bromo-2-(2-methylpropyl)oxane

(2R,4R)-4-bromo-2-(2-methylpropyl)oxane (PubChem CID 102039282) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is (2R,4R)-4-bromo-2-(2-methylpropyl)oxane.

Molecular Properties

Compound Name(2R,4R)-4-bromo-2-(2-methylpropyl)oxane
PubChem CID102039282
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name(2R,4R)-4-bromo-2-(2-methylpropyl)oxane
SMILESCC(C)C[C@@H]1C[C@H](Br)CCO1
InChIInChI=1S/C9H17BrO/c1-7(2)5-9-6-8(10)3-4-11-9/h7-9H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyLENWKZWDRVGTRB-RKDXNWHRSA-N
XLogP2.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 52.97
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 (2R,4R)-4-bromo-2-(2-methylpropyl)oxane?
The IUPAC name of (2R,4R)-4-bromo-2-(2-methylpropyl)oxane (CID 102039282) is (2R,4R)-4-bromo-2-(2-methylpropyl)oxane.
What is the SMILES notation for (2R,4R)-4-bromo-2-(2-methylpropyl)oxane?
The canonical SMILES for (2R,4R)-4-bromo-2-(2-methylpropyl)oxane is CC(C)C[C@@H]1C[C@H](Br)CCO1.
What is the InChIKey of (2R,4R)-4-bromo-2-(2-methylpropyl)oxane?
The InChIKey is LENWKZWDRVGTRB-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17BrO/c1-7(2)5-9-6-8(10)3-4-11-9/h7-9H,3-6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of (2R,4R)-4-bromo-2-(2-methylpropyl)oxane?
(2R,4R)-4-bromo-2-(2-methylpropyl)oxane has a molecular weight of 221.14 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-bromo-2-(2-methylpropyl)oxane is sourced from PubChem (CID 102039282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).