2,3-Dihydro-5-methoxy-2,2-dimethyl-1H-inden-1-one
PubChem CID: 10330158
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| Compound Synonyms | 124688-06-8, 5-methoxy-2,2-dimethyl-3H-inden-1-one, 2,3-Dihydro-5-methoxy-2,2-dimethyl-1H-inden-1-one, 2,3-DIHYDRO-2,2-DIMETHYL-5-METHOXY-1H-INDEN-1-ONE, 5-methoxy-2,2-dimethylindanone, SCHEMBL3958079, ZENPNFPJVPODJW-UHFFFAOYSA-N, DTXSID701233560, AKOS006308764 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Deep Smiles | COcccccc6)CCC5=O))C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-2,2-dimethyl-3H-inden-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O2 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc21 |
| Inchi Key | ZENPNFPJVPODJW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 5-methoxy-2,2-dimethylindan-1-one |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cOC |
| Compound Name | 2,3-Dihydro-5-methoxy-2,2-dimethyl-1H-inden-1-one |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H14O2/c1-12(2)7-8-6-9(14-3)4-5-10(8)11(12)13/h4-6H,7H2,1-3H3 |
| Smiles | CC1(CC2=C(C1=O)C=CC(=C2)OC)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1292