Valerenic Acid
Representations & DB's id
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| ChEBI: | CHEBI:9921 | |
|---|---|---|
| ChEMBL: | CHEMBL1545045 | |
| PubChem: | 6440940 | |
| IUPAC: | (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid | |
| Standard InChI: | InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1 | |
| Standard InChI Key: | FEBNTWHYQKGEIQ-SUKRRCERSA-N | |
| SMILES: | C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(/C(=O)O)C | |
Molecular propeties
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| AlogP: | 3.79 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 2 | |
| Molecular Weight: | 234.16 | |
| Topological polar surface area: | 37.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.667 | |
| Number of carbons: | 15 | |