Q82730350
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| Name | 4-hydroxy-4-(3-hydroxybut-1-en-1-yl)-3,3,5-trimethylcyclohexan-1-one |
| Wikidata | Q82730350 |
| Mol. formula | C13H22O3 |
| CAS registry number | - |
| Mol. weight | 226.3125 |
Representations
| Temporary LOTUS id | LTS0023393 |
| Name | 4-hydroxy-4-(3-hydroxybut-1-en-1-yl)-3,3,5-trimethylcyclohexan-1-one |
| Canonical SMILES | CC(O)C=CC1(O)C(C)CC(=O)CC1(C)C |
| 2D SMILES | CC(O)C=CC1(O)C(C)CC(=O)CC1(C)C |
| IUPAC name | 4-hydroxy-4-(3-hydroxybut-1-en-1-yl)-3,3,5-trimethylcyclohexan-1-one |
| InChI | InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3 |
| InChIKey | IHDJYDVWNNFPHR-UHFFFAOYSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | C1CCCCC1 |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Terpenoids | Apocarotenoids | Apocarotenoids (β-) |
Molecular Properties
| Total atom number | 38 |
| Heavy atom number | 16 |
| Bond count | 16 |
| Number of carbons | 13 |
| Minimal number of rings | 1 |
| Maximal number of rings | 1 |
Molecular Descriptors
| NP-likeness score | 1.44 |
| Alogp | 1.01 |
| Alogp2 | 1.02 |
| Apol | 39.9554 |
| Bpol | 25.0086 |
| EccentricConnectivityIndexDescriptor | 186 |
| FmfDescriptor | 0.375 |
| Fsp3 | 0.7692 |
| FragmentComplexityDescriptor | 1204.03 |
| PetitjeanNumber | 0.5 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 410 |
| Xlogp | 0.838 |
| ZagrebIndex | 82 |
| TopoPSA | 57.53 |
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