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2-methyl-3-oxobutanal

2D Structure
3D Structure
Source:
General
Identifier MM02840
SMILES CC(=O)C(C)C=O
InChIKey KNTLTMLEQPLVDA-UHFFFAOYSA-N
MW [Da] 100.12

Automatically obtained from RDkit software.
LogP 0.41

Automatically obtained from RDkit software.
Links

PubChem

 11051586

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
3-methylpentane-2,4-dione
Similarity: 0.75
Similarity to 3-methylpentane-2,4-dione
Tanimoto metric 0.75
Cosine metric 0.866
Dice metric 0.8571
MW:
114.14
PI:
2
Total passive interactions
2-methyl-3-oxobutanal
 3
3-methylpentane-2,4-dione
 2
LogP:
0.8
AI:
0
Total active interactions
2-methyl-3-oxobutanal
 0
3-methylpentane-2,4-dione
 0
2-ethyl-3-oxobutanal
Similarity: 0.72
Similarity to 2-ethyl-3-oxobutanal
Tanimoto metric 0.72
Cosine metric 0.8485
Dice metric 0.8372
MW:
114.14
PI:
2
Total passive interactions
2-methyl-3-oxobutanal
 3
2-ethyl-3-oxobutanal
 2
LogP:
0.8
AI:
0
Total active interactions
2-methyl-3-oxobutanal
 0
2-ethyl-3-oxobutanal
 0
MM103350
Similarity: 0.72
Similarity to MM103350
Tanimoto metric 0.72
Cosine metric 0.8485
Dice metric 0.8372
MW:
114.14
PI:
3
Total passive interactions
2-methyl-3-oxobutanal
 3
MM103350
 3
LogP:
0.8
AI:
0
Total active interactions
2-methyl-3-oxobutanal
 0
MM103350
 0
+155 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.