3,4-Dihydrocoumarin, 4,4-dimethyl-6-ethyl-
PubChem CID: 605048
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| Compound Synonyms | GEZUEVJBQGETFG-UHFFFAOYSA-N, 6-Ethyl-4,4-dimethyl-2-chromanone #, 3,4-Dihydrocoumarin, 4,4-dimethyl-6-ethyl- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 257.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethyl-4,4-dimethyl-3H-chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C13H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GEZUEVJBQGETFG-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -5.059 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.641 |
| Compound Name | 3,4-Dihydrocoumarin, 4,4-dimethyl-6-ethyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4217678 |
| Inchi | InChI=1S/C13H16O2/c1-4-9-5-6-11-10(7-9)13(2,3)8-12(14)15-11/h5-7H,4,8H2,1-3H3 |
| Smiles | CCC1=CC2=C(C=C1)OC(=O)CC2(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients