dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate

C10H15BrO5 — CID 15396759

IUPACdimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate
SMILESCOC(=O)C(CCBr)(CC(C)=O)C(=O)OC
InChIInChI=1S/C10H15BrO5/c1-7(12)6-10(4-5-11,8(13)15-2)9(14)16-3/h4-6H2,1-3H3
InChIKeyUIJAFWQAPLMICF-UHFFFAOYSA-N
MW295.13 g/mol
LogP1.08
Rot. Bonds6

About dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate

dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate (PubChem CID 15396759) has the molecular formula C10H15BrO5 and a molecular weight of 295.13 g/mol. Its IUPAC name is dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate
PubChem CID15396759
Molecular FormulaC10H15BrO5
Molecular Weight295.13 g/mol
Exact Mass294.01
IUPAC Namedimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate
SMILESCOC(=O)C(CCBr)(CC(C)=O)C(=O)OC
InChIInChI=1S/C10H15BrO5/c1-7(12)6-10(4-5-11,8(13)15-2)9(14)16-3/h4-6H2,1-3H3
InChIKeyUIJAFWQAPLMICF-UHFFFAOYSA-N
XLogP1.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate
CID 102398253
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 22033144
dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
CID 22364631
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
CID 154710908
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate
CID 125474806

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate?
The IUPAC name of dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate (CID 15396759) is dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate is COC(=O)C(CCBr)(CC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate?
The InChIKey is UIJAFWQAPLMICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO5/c1-7(12)6-10(4-5-11,8(13)15-2)9(14)16-3/h4-6H2,1-3H3.
What are the key properties of dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate?
dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate has a molecular weight of 295.13 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate is sourced from PubChem (CID 15396759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).