ethyl 2-bromo-3-oxopropanoate;methoxyethane

C8H15BrO4 — CID 169135125

IUPACethyl 2-bromo-3-oxopropanoate;methoxyethane
SMILESCCOC.CCOC(=O)C(Br)C=O
InChIInChI=1S/C5H7BrO3.C3H8O/c1-2-9-5(8)4(6)3-7;1-3-4-2/h3-4H,2H2,1H3;3H2,1-2H3
InChIKeySDAMLPCWTSMPAH-UHFFFAOYSA-N
MW255.11 g/mol
LogP1.16
Rot. Bonds4

About ethyl 2-bromo-3-oxopropanoate;methoxyethane

ethyl 2-bromo-3-oxopropanoate;methoxyethane (PubChem CID 169135125) has the molecular formula C8H15BrO4 and a molecular weight of 255.11 g/mol. Its IUPAC name is ethyl 2-bromo-3-oxopropanoate;methoxyethane.

Molecular Properties

Compound Nameethyl 2-bromo-3-oxopropanoate;methoxyethane
PubChem CID169135125
Molecular FormulaC8H15BrO4
Molecular Weight255.11 g/mol
Exact Mass254.02
IUPAC Nameethyl 2-bromo-3-oxopropanoate;methoxyethane
SMILESCCOC.CCOC(=O)C(Br)C=O
InChIInChI=1S/C5H7BrO3.C3H8O/c1-2-9-5(8)4(6)3-7;1-3-4-2/h3-4H,2H2,1H3;3H2,1-2H3
InChIKeySDAMLPCWTSMPAH-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze ethyl 2-bromo-3-oxopropanoate;methoxyethane 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-formylheptanoate
CID 139903266
ethyl 2-bromo-2-sulfanylacetate
CID 87714166
ethyl (2S)-2-amino-4-oxobutanoate
CID 174339605
ethyl 2-methylpropanoate;formic acid
CID 175762228
ethyl 2-formyl-3,3-dimethylbutanoate
CID 90419513
(2-ethoxy-2-oxoethylidene)rhodium
CID 135017037
ethyl acetate;methoxyethane;propane
CID 159041410
diethyl 2-formyl-3-oxobutanedioate
CID 54233172
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (2S)-2-amino-3-methoxypropanoate
CID 55285113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-oxopropanoate;methoxyethane?
The IUPAC name of ethyl 2-bromo-3-oxopropanoate;methoxyethane (CID 169135125) is ethyl 2-bromo-3-oxopropanoate;methoxyethane.
What is the SMILES notation for ethyl 2-bromo-3-oxopropanoate;methoxyethane?
The canonical SMILES for ethyl 2-bromo-3-oxopropanoate;methoxyethane is CCOC.CCOC(=O)C(Br)C=O.
What is the InChIKey of ethyl 2-bromo-3-oxopropanoate;methoxyethane?
The InChIKey is SDAMLPCWTSMPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO3.C3H8O/c1-2-9-5(8)4(6)3-7;1-3-4-2/h3-4H,2H2,1H3;3H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-oxopropanoate;methoxyethane?
ethyl 2-bromo-3-oxopropanoate;methoxyethane has a molecular weight of 255.11 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-oxopropanoate;methoxyethane is sourced from PubChem (CID 169135125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).