Nootkatone
Representations & DB's id
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| ChEBI: | CHEBI:81377 | |
|---|---|---|
| ChEMBL: | CHEMBL446299 | |
| PubChem: | 1268142 | |
| IUPAC: | (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one | |
| Standard InChI: | InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 | |
| Standard InChI Key: | WTOYNNBCKUYIKC-JMSVASOKSA-N | |
| SMILES: | O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C | |
Molecular propeties
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| AlogP: | 3.9 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 2 | |
| Molecular Weight: | 218.17 | |
| Topological polar surface area: | 17.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.667 | |
| Number of carbons: | 15 | |