diethyl 2-bromo-3-methylbutanedioate

C9H15BrO4 — CID 22292929

IUPACdiethyl 2-bromo-3-methylbutanedioate
SMILESCCOC(=O)C(C)C(Br)C(=O)OCC
InChIInChI=1S/C9H15BrO4/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7H,4-5H2,1-3H3
InChIKeyOBOZUYAGCJVMRP-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.51
Rot. Bonds5

About diethyl 2-bromo-3-methylbutanedioate

diethyl 2-bromo-3-methylbutanedioate (PubChem CID 22292929) has the molecular formula C9H15BrO4 and a molecular weight of 267.12 g/mol. Its IUPAC name is diethyl 2-bromo-3-methylbutanedioate.

Molecular Properties

Compound Namediethyl 2-bromo-3-methylbutanedioate
PubChem CID22292929
Molecular FormulaC9H15BrO4
Molecular Weight267.12 g/mol
Exact Mass266.02
IUPAC Namediethyl 2-bromo-3-methylbutanedioate
SMILESCCOC(=O)C(C)C(Br)C(=O)OCC
InChIInChI=1S/C9H15BrO4/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7H,4-5H2,1-3H3
InChIKeyOBOZUYAGCJVMRP-UHFFFAOYSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl 3-acetyloxy-2-bromobutanoate
CID 12541078
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
ethyl 3-hydroxy-2,4-dimethylpentanoate
CID 13235184

Frequently Asked Questions

What is the IUPAC name of diethyl 2-bromo-3-methylbutanedioate?
The IUPAC name of diethyl 2-bromo-3-methylbutanedioate (CID 22292929) is diethyl 2-bromo-3-methylbutanedioate.
What is the SMILES notation for diethyl 2-bromo-3-methylbutanedioate?
The canonical SMILES for diethyl 2-bromo-3-methylbutanedioate is CCOC(=O)C(C)C(Br)C(=O)OCC.
What is the InChIKey of diethyl 2-bromo-3-methylbutanedioate?
The InChIKey is OBOZUYAGCJVMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO4/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of diethyl 2-bromo-3-methylbutanedioate?
diethyl 2-bromo-3-methylbutanedioate has a molecular weight of 267.12 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-bromo-3-methylbutanedioate is sourced from PubChem (CID 22292929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).