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2,4-dimethyl-3-oxopent-4-enal

2D Structure
3D Structure
Source:
General
Identifier MM02518
SMILES C=C(C)C(=O)C(C)C=O
InChIKey QHKYVTGYMMROSC-UHFFFAOYSA-N
MW [Da] 126.16

Automatically obtained from RDkit software.
LogP 0.97

Automatically obtained from RDkit software.
Links

PubChem

 85763204

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM15510
Similarity: 0.9159
Similarity to MM15510
Tanimoto metric 0.9159
Cosine metric 0.957
Dice metric 0.9561
MW:
140.14
PI:
1
Total passive interactions
2,4-dimethyl-3-oxopent-4-enal
 2
MM15510
 1
LogP:
0.15
AI:
0
Total active interactions
2,4-dimethyl-3-oxopent-4-enal
 0
MM15510
 0
MM352411
Similarity: 0.8167
Similarity to MM352411
Tanimoto metric 0.8167
Cosine metric 0.9037
Dice metric 0.8991
MW:
140.14
PI:
2
Total passive interactions
2,4-dimethyl-3-oxopent-4-enal
 2
MM352411
 2
LogP:
0.15
AI:
0
Total active interactions
2,4-dimethyl-3-oxopent-4-enal
 0
MM352411
 0
MM352161
Similarity: 0.7903
Similarity to MM352161
Tanimoto metric 0.7903
Cosine metric 0.889
Dice metric 0.8829
MW:
140.18
PI:
2
Total passive interactions
2,4-dimethyl-3-oxopent-4-enal
 2
MM352161
 2
LogP:
1.36
AI:
0
Total active interactions
2,4-dimethyl-3-oxopent-4-enal
 0
MM352161
 0
+291 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.