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Ethyl 3-oxobutanoate

2D Structure
3D Structure
Source:
General
Identifier MM02404
SMILES CCOC(=O)CC(C)=O
InChIKey XYIBRDXRRQCHLP-UHFFFAOYSA-N
MW [Da] 130.14

Automatically obtained from RDkit software.
LogP 0.53

Automatically obtained from RDkit software.
Links

PubChem

 8868

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM223256
Similarity: 0.8302
Similarity to MM223256
Tanimoto metric 0.8302
Cosine metric 0.9111
Dice metric 0.9072
MW:
144.17
PI:
3
Total passive interactions
Ethyl 3-oxobutanoate
 2
MM223256
 3
LogP:
0.92
AI:
0
Total active interactions
Ethyl 3-oxobutanoate
 0
MM223256
 0
MM236996
Similarity: 0.8073
Similarity to MM236996
Tanimoto metric 0.8073
Cosine metric 0.8985
Dice metric 0.8934
MW:
142.15
PI:
3
Total passive interactions
Ethyl 3-oxobutanoate
 2
MM236996
 3
LogP:
0.69
AI:
0
Total active interactions
Ethyl 3-oxobutanoate
 0
MM236996
 0
Prop-2-ynyl 3-oxobutanoate
Similarity: 0.8
Similarity to Prop-2-ynyl 3-oxobutanoate
Tanimoto metric 0.8
Cosine metric 0.8944
Dice metric 0.8889
MW:
140.14
PI:
2
Total passive interactions
Ethyl 3-oxobutanoate
 2
Prop-2-ynyl 3-oxobutanoate
 2
LogP:
0.14
AI:
0
Total active interactions
Ethyl 3-oxobutanoate
 0
Prop-2-ynyl 3-oxobutanoate
 0
+69 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.