(E)-1-(4-heptylphenyl)-2-methyl-but-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002625
- Name
- (E)-1-(4-heptylphenyl)-2-methyl-but-2-en-1-one
- Molecular Formula
- C18H26O
- Molecular Weight
- 258.2 g/mol
- Structure
-
- IUPAC Name
- (E)-1-(4-heptylphenyl)-2-methyl-but-2-en-1-one
- InChI
- InChI=1S/C18H26O/c1-4-6-7-8-9-10-16-11-13-17(14-12-16)18(19)15(3)5-2/h5,11-14H,4,6-10H2,1-3H3/b15-5+
- InChI Key
- SURNDRIKMMAISD-PJQLUOCWSA-N
- Canonical SMILES
- C/C=C(\C)C(=O)c1ccc(CCCCCCC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
258.2 g/mol
Computed by RDKit
- logP
-
5.92
Computed by ALOGPS
- logS
-
-5.62
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
1
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
17.07 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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