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3-ethynylpentane-2,4-dione

2D Structure
3D Structure
Source:
General
Identifier MM02310
SMILES C#CC(C(C)=O)C(C)=O
InChIKey ZNBYWJRFWGTSBU-UHFFFAOYSA-N
MW [Da] 124.14

Automatically obtained from RDkit software.
LogP 0.41

Automatically obtained from RDkit software.
Links

PubChem

 100982416

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
2-acetylbut-3-ynal
Similarity: 0.7949
Similarity to 2-acetylbut-3-ynal
Tanimoto metric 0.7949
Cosine metric 0.8916
Dice metric 0.8857
MW:
110.11
PI:
2
Total passive interactions
3-ethynylpentane-2,4-dione
 2
2-acetylbut-3-ynal
 2
LogP:
0.02
AI:
0
Total active interactions
3-ethynylpentane-2,4-dione
 0
2-acetylbut-3-ynal
 0
MM244546
Similarity: 0.7222
Similarity to MM244546
Tanimoto metric 0.7222
Cosine metric 0.8498
Dice metric 0.8387
MW:
138.17
PI:
2
Total passive interactions
3-ethynylpentane-2,4-dione
 2
MM244546
 2
LogP:
0.8
AI:
0
Total active interactions
3-ethynylpentane-2,4-dione
 0
MM244546
 0
MM313863
Similarity: 0.6271
Similarity to MM313863
Tanimoto metric 0.6271
Cosine metric 0.7848
Dice metric 0.7708
MW:
138.17
PI:
2
Total passive interactions
3-ethynylpentane-2,4-dione
 2
MM313863
 2
LogP:
0.8
AI:
0
Total active interactions
3-ethynylpentane-2,4-dione
 0
MM313863
 0
+42 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.