3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol

C9H19BrO2 — CID 126629923

IUPAC3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol
SMILESCC(OCC(C)(C)CO)[C@@H](C)Br
InChIInChI=1S/C9H19BrO2/c1-7(10)8(2)12-6-9(3,4)5-11/h7-8,11H,5-6H2,1-4H3/t7-,8?/m1/s1
InChIKeyZTDRDZZVKHRYSW-GVHYBUMESA-N
MW239.15 g/mol
LogP2.19
Rot. Bonds5

About 3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol

3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol (PubChem CID 126629923) has the molecular formula C9H19BrO2 and a molecular weight of 239.15 g/mol. Its IUPAC name is 3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol
PubChem CID126629923
Molecular FormulaC9H19BrO2
Molecular Weight239.15 g/mol
Exact Mass238.06
IUPAC Name3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol
SMILESCC(OCC(C)(C)CO)[C@@H](C)Br
InChIInChI=1S/C9H19BrO2/c1-7(10)8(2)12-6-9(3,4)5-11/h7-8,11H,5-6H2,1-4H3/t7-,8?/m1/s1
InChIKeyZTDRDZZVKHRYSW-GVHYBUMESA-N
XLogP2.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropan-1-ol
CID 14512536
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
2,2-dimethyl-1-(3-methylbutan-2-yloxy)butane
CID 89381867
2,2-dimethyl-4-propan-2-yloxybutan-1-ol
CID 66023618
3-ethoxy-2,2-dimethylpropan-1-ol
CID 12698285
3-[3-[3-(2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]-2,2-dimethylpropan-1-ol
CID 58571429
3-methoxy-2,2-dimethylpropan-1-ol;phosphorous acid
CID 87707979
3-(2,2-dimethylpropoxy)butan-2-ol
CID 551306
2,2-dimethylpropane-1,3-diol;hydrobromide
CID 162005939
CID 87364467
CID 87364467
2,2-dimethylpropane-1,3-diol;dihydrochloride
CID 172807554
3-(3-hydroxy-2,2-dimethylpropoxy)propane-1,2-diol
CID 18991200

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol (CID 126629923) is 3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol is CC(OCC(C)(C)CO)[C@@H](C)Br.
What is the InChIKey of 3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol?
The InChIKey is ZTDRDZZVKHRYSW-GVHYBUMESA-N. The full InChI is InChI=1S/C9H19BrO2/c1-7(10)8(2)12-6-9(3,4)5-11/h7-8,11H,5-6H2,1-4H3/t7-,8?/m1/s1.
What are the key properties of 3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol?
3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol has a molecular weight of 239.15 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-bromobutan-2-yl]oxy-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 126629923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).