ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate

C9H15BrO3 — CID 13015596

IUPACethyl 2-bromo-4,4-dimethyl-3-oxopentanoate
SMILESCCOC(=O)C(Br)C(=O)C(C)(C)C
InChIInChI=1S/C9H15BrO3/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6H,5H2,1-4H3
InChIKeyWOGMPMSERLXZKO-UHFFFAOYSA-N
MW251.12 g/mol
LogP1.93
Rot. Bonds3

About ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate

ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate (PubChem CID 13015596) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-bromo-4,4-dimethyl-3-oxopentanoate
PubChem CID13015596
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Nameethyl 2-bromo-4,4-dimethyl-3-oxopentanoate
SMILESCCOC(=O)C(Br)C(=O)C(C)(C)C
InChIInChI=1S/C9H15BrO3/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6H,5H2,1-4H3
InChIKeyWOGMPMSERLXZKO-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl 2-bromo-3-methyl-4-oxobut-3-enoate
CID 141412386
ethyl 2-bromo-2-sulfanylacetate
CID 87714166
diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate
CID 12709524
diethyl 2-bromopropanedioate;toluene
CID 174851876
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate
CID 165001540
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
ethyl 2-bromo-4,4,4-trichlorobutanoate
CID 573135

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate?
The IUPAC name of ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate (CID 13015596) is ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate is CCOC(=O)C(Br)C(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate?
The InChIKey is WOGMPMSERLXZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6H,5H2,1-4H3.
What are the key properties of ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate?
ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate has a molecular weight of 251.12 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 13015596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).