diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate

C11H17BrO5 — CID 10968870

IUPACdiethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(C=O)CBr
InChIInChI=1S/C11H17BrO5/c1-4-16-9(14)11(3,8(6-12)7-13)10(15)17-5-2/h7-8H,4-6H2,1-3H3
InChIKeyUZBLFNNBJBKAAR-UHFFFAOYSA-N
MW309.16 g/mol
LogP1.33
Rot. Bonds7

About diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate

diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate (PubChem CID 10968870) has the molecular formula C11H17BrO5 and a molecular weight of 309.16 g/mol. Its IUPAC name is diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate
PubChem CID10968870
Molecular FormulaC11H17BrO5
Molecular Weight309.16 g/mol
Exact Mass308.03
IUPAC Namediethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(C=O)CBr
InChIInChI=1S/C11H17BrO5/c1-4-16-9(14)11(3,8(6-12)7-13)10(15)17-5-2/h7-8H,4-6H2,1-3H3
InChIKeyUZBLFNNBJBKAAR-UHFFFAOYSA-N
XLogP1.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate
CID 101158832
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2-acetyl-3-methoxy-2-methylpent-4-enoate
CID 24977962
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
diethyl 2-(1-methoxypropyl)-2-methylpropanedioate
CID 131855392
ethyl 2-formyl-3,3-dimethylbutanoate
CID 90419513
diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate
CID 92524239
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
2-ethoxycarbonyl-2,3-dimethylhexanoic acid
CID 107889825
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate (CID 10968870) is diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)C(C=O)CBr.
What is the InChIKey of diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate?
The InChIKey is UZBLFNNBJBKAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO5/c1-4-16-9(14)11(3,8(6-12)7-13)10(15)17-5-2/h7-8H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate?
diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate has a molecular weight of 309.16 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate is sourced from PubChem (CID 10968870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).