Log in
Browse
Membranes
Methods
Transporters
Sets
Search
Statistics
Lab
Documentation

4-hydroxy-4-methylhex-2-ynal

2D Structure
3D Structure
Source:
General
Identifier MM01694
SMILES CCC(C)(O)C#CC=O
InChIKey LCRSPNGZOFSDHF-UHFFFAOYSA-N
MW [Da] 126.16

Automatically obtained from RDkit software.
LogP 0.35

Automatically obtained from RDkit software.
Links

PubChem

 3164167

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM311736
Similarity: 0.8627
Similarity to MM311736
Tanimoto metric 0.8627
Cosine metric 0.9288
Dice metric 0.9263
MW:
140.18
PI:
2
Total passive interactions
4-hydroxy-4-methylhex-2-ynal
 2
MM311736
 2
LogP:
0.74
AI:
0
Total active interactions
4-hydroxy-4-methylhex-2-ynal
 0
MM311736
 0
MM59195
Similarity: 0.8
Similarity to MM59195
Tanimoto metric 0.8
Cosine metric 0.8944
Dice metric 0.8889
MW:
140.14
PI:
1
Total passive interactions
4-hydroxy-4-methylhex-2-ynal
 2
MM59195
 1
LogP:
-0.47
AI:
0
Total active interactions
4-hydroxy-4-methylhex-2-ynal
 0
MM59195
 0
MM234447
Similarity: 0.7928
Similarity to MM234447
Tanimoto metric 0.7928
Cosine metric 0.8904
Dice metric 0.8844
MW:
136.15
PI:
2
Total passive interactions
4-hydroxy-4-methylhex-2-ynal
 2
MM234447
 2
LogP:
-0.04
AI:
0
Total active interactions
4-hydroxy-4-methylhex-2-ynal
 0
MM234447
 0
+590 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.