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1-methoxypent-4-en-2-one

2D Structure
3D Structure
Source:
General
Identifier MM02669
SMILES C=CCC(=O)COC
InChIKey ZGZWTLAFRYTQNI-UHFFFAOYSA-N
MW [Da] 114.14

Automatically obtained from RDkit software.
LogP 0.78

Automatically obtained from RDkit software.
Links

PubChem

 61553007

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM156387
Similarity: 0.8158
Similarity to MM156387
Tanimoto metric 0.8158
Cosine metric 0.9032
Dice metric 0.8986
MW:
128.17
PI:
3
Total passive interactions
1-methoxypent-4-en-2-one
 2
MM156387
 3
LogP:
1.17
AI:
0
Total active interactions
1-methoxypent-4-en-2-one
 0
MM156387
 0
MM156506
Similarity: 0.8052
Similarity to MM156506
Tanimoto metric 0.8052
Cosine metric 0.8973
Dice metric 0.8921
MW:
126.16
PI:
2
Total passive interactions
1-methoxypent-4-en-2-one
 2
MM156506
 2
LogP:
1.29
AI:
0
Total active interactions
1-methoxypent-4-en-2-one
 0
MM156506
 0
MM292066
Similarity: 0.7561
Similarity to MM292066
Tanimoto metric 0.7561
Cosine metric 0.8695
Dice metric 0.8611
MW:
142.2
PI:
3
Total passive interactions
1-methoxypent-4-en-2-one
 2
MM292066
 3
LogP:
1.56
AI:
0
Total active interactions
1-methoxypent-4-en-2-one
 0
MM292066
 0
+423 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.