deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate

C10H20BBrO4 — CID 157428087

IUPACdeuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Br)C(=O)OCC.[2H]B(C)C
InChIInChI=1S/C8H13BrO4.C2H7B/c1-4-12-6(10)8(3,9)7(11)13-5-2;1-3-2/h4-5H2,1-3H3;3H,1-2H3/i;3D
InChIKeyBQEUUKPCIBRJHK-UGQHUCJLSA-N
MW295.99 g/mol
LogP1.79
Rot. Bonds4

About deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate

deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate (PubChem CID 157428087) has the molecular formula C10H20BBrO4 and a molecular weight of 295.99 g/mol. Its IUPAC name is deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate.

Molecular Properties

Compound Namedeuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate
PubChem CID157428087
Molecular FormulaC10H20BBrO4
Molecular Weight295.99 g/mol
Exact Mass295.07
IUPAC Namedeuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Br)C(=O)OCC.[2H]B(C)C
InChIInChI=1S/C8H13BrO4.C2H7B/c1-4-12-6(10)8(3,9)7(11)13-5-2;1-3-2/h4-5H2,1-3H3;3H,1-2H3/i;3D
InChIKeyBQEUUKPCIBRJHK-UGQHUCJLSA-N
XLogP1.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.99
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl 2,2-dibromobutanoate
CID 11265786
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
diethyl 2-methyl-2-(trideuteriomethyl)propanedioate
CID 151989927
ethyl 5-amino-2-bromo-2-methylpentanoate
CID 155676836
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866

Frequently Asked Questions

What is the IUPAC name of deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate?
The IUPAC name of deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate (CID 157428087) is deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate.
What is the SMILES notation for deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate?
The canonical SMILES for deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate is CCOC(=O)C(C)(Br)C(=O)OCC.[2H]B(C)C.
What is the InChIKey of deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate?
The InChIKey is BQEUUKPCIBRJHK-UGQHUCJLSA-N. The full InChI is InChI=1S/C8H13BrO4.C2H7B/c1-4-12-6(10)8(3,9)7(11)13-5-2;1-3-2/h4-5H2,1-3H3;3H,1-2H3/i;3D.
What are the key properties of deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate?
deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate has a molecular weight of 295.99 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate is sourced from PubChem (CID 157428087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).