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2-ethyl-3-oxobutanal

2D Structure
3D Structure
Source:
General
Identifier MM02841
SMILES CCC(C=O)C(C)=O
InChIKey RHVXPAFWOYITES-UHFFFAOYSA-N
MW [Da] 114.14

Automatically obtained from RDkit software.
LogP 0.8

Automatically obtained from RDkit software.
Links

PubChem

 15228410

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
3-methylpentane-2,4-dione
Similarity: 0.8148
Similarity to 3-methylpentane-2,4-dione
Tanimoto metric 0.8148
Cosine metric 0.8981
Dice metric 0.898
MW:
114.14
PI:
2
Total passive interactions
2-ethyl-3-oxobutanal
 2
3-methylpentane-2,4-dione
 2
LogP:
0.8
AI:
0
Total active interactions
2-ethyl-3-oxobutanal
 0
3-methylpentane-2,4-dione
 0
MM98456
Similarity: 0.72
Similarity to MM98456
Tanimoto metric 0.72
Cosine metric 0.8485
Dice metric 0.8372
MW:
100.16
PI:
2
Total passive interactions
2-ethyl-3-oxobutanal
 2
MM98456
 2
LogP:
1.62
AI:
0
Total active interactions
2-ethyl-3-oxobutanal
 0
MM98456
 0
2-methyl-3-oxobutanal
Similarity: 0.72
Similarity to 2-methyl-3-oxobutanal
Tanimoto metric 0.72
Cosine metric 0.8485
Dice metric 0.8372
MW:
100.12
PI:
3
Total passive interactions
2-ethyl-3-oxobutanal
 2
2-methyl-3-oxobutanal
 3
LogP:
0.41
AI:
0
Total active interactions
2-ethyl-3-oxobutanal
 0
2-methyl-3-oxobutanal
 0
+280 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.