Q67879834
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| Name | 1-(2,2-dimethylchromen-6-yl)ethanone |
| Wikidata | Q67879834 |
| Mol. formula | C13H14O2 |
| CAS registry number | - |
| Mol. weight | 202.2495 |
Representations
| Temporary LOTUS id | LTS0151425 |
| Name | 1-(2,2-dimethylchromen-6-yl)ethanone |
| Canonical SMILES | CC(=O)c1ccc2c(c1)C=CC(C)(C)O2 |
| 2D SMILES | CC(=O)c1ccc2c(c1)C=CC(C)(C)O2 |
| IUPAC name | 1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one |
| InChI | InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3 |
| InChIKey | ZAJTXVHECZCXLH-UHFFFAOYSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | O1c2ccccc2C=CC1 |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Terpenoids | Meroterpenoids | Merohemiterpenoids |
Molecular Properties
| Total atom number | 29 |
| Heavy atom number | 15 |
| Bond count | 16 |
| Number of carbons | 13 |
| Minimal number of rings | 2 |
| Maximal number of rings | 3 |
Molecular Descriptors
| NP-likeness score | 1.03 |
| Alogp | 2.36 |
| Alogp2 | 5.56 |
| Apol | 33.8191 |
| Bpol | 18.1789 |
| EccentricConnectivityIndexDescriptor | 188 |
| FmfDescriptor | 0.6667 |
| Fsp3 | 0.3077 |
| FragmentComplexityDescriptor | 690.02 |
| PetitjeanNumber | 0.5 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 356 |
| Xlogp | 2.74 |
| ZagrebIndex | 80 |
| TopoPSA | 26.3 |
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