3-Methylbutyl 3-Methylbutanoate
Representations & DB's id
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| ChEBI: | CHEBI:31727 | |
|---|---|---|
| ChEMBL: | CHEMBL3189076 | |
| PubChem: | 12613 | |
| IUPAC: | 3-methylbutyl 3-methylbutanoate | |
| Standard InChI: | InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 | |
| Standard InChI Key: | XINCECQTMHSORG-UHFFFAOYSA-N | |
| SMILES: | CC(CCOC(=O)CC(C)C)C | |
Molecular propeties
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| AlogP: | 2.62 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 0 | |
| Molecular Weight: | 172.15 | |
| Topological polar surface area: | 26.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.9 | |
| Number of carbons: | 10 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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