6-Acetyl-2,2-Dimethylchroman-4-One
PubChem CID: 10398468
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| Compound Synonyms | 6-acetyl-2,2-dimethylchroman-4-one, 68799-41-7, 6-acetyl-2,2-dimethyl-3H-chromen-4-one, DTXSID30439263, 6-Acetyl-2,3-dihydro-2,2-dimethyl-4H-1-benzopyran-4-one, 2,2-Dimethyl-6-acetyl chromanone, 2,2-DIMETHYL-6-ACETYL CHROMANONE, CHEMBL465000, SCHEMBL13481991, DTXCID10390085, HY-N2698, TCA79941, AKOS022184704, FS-8962, DB-341649, CS-0023150, E88893, 6-ACETYL-2,2-DIMETHYL-3H-1-BENZOPYRAN-4-ONE, B0005-190270 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-acetyl-2,2-dimethyl-3H-chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C13H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKWLEUNYCBGFGC-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.669 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.911 |
| Compound Name | 6-Acetyl-2,2-Dimethylchroman-4-One |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4630623999999997 |
| Inchi | InChI=1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3 |
| Smiles | CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gerbera Lanuginosa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gynura Segetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all