tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate

C8H15BrO2 — CID 160882921

IUPACtert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate
SMILES[2H]C([2H])(Br)C([2H])([2H])CC(=O)OC(C)(C)C
InChIInChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3/i4D2,6D2
InChIKeyHJEZRYIJNHAIGY-WVTKESLNSA-N
MW227.13 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate

tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate (PubChem CID 160882921) has the molecular formula C8H15BrO2 and a molecular weight of 227.13 g/mol. Its IUPAC name is tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate
PubChem CID160882921
Molecular FormulaC8H15BrO2
Molecular Weight227.13 g/mol
Exact Mass226.05
IUPAC Nametert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate
SMILES[2H]C([2H])(Br)C([2H])([2H])CC(=O)OC(C)(C)C
InChIInChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3/i4D2,6D2
InChIKeyHJEZRYIJNHAIGY-WVTKESLNSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 52.50
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

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CID 3016405
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tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
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tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 2-aminoacetate;ethane
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CID 89305747
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CID 10780619
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CID 24728093
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CID 165436316
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate?
The IUPAC name of tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate (CID 160882921) is tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate.
What is the SMILES notation for tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate?
The canonical SMILES for tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate is [2H]C([2H])(Br)C([2H])([2H])CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate?
The InChIKey is HJEZRYIJNHAIGY-WVTKESLNSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3/i4D2,6D2.
What are the key properties of tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate?
tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate has a molecular weight of 227.13 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate is sourced from PubChem (CID 160882921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).