1,4,5,6,7,7a-Hexahydro-4-methyl-7-(1-methylethyl)-2H-inden-2-one
PubChem CID: 539806
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| Compound Synonyms | 56771-91-6, 1,4,5,6,7,7a-Hexahydro-4-methyl-7-(1-methylethyl)-2H-inden-2-one, DB-301084 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-7-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C13H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPUHUUUOQNMMPE-UHFFFAOYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.262 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.379 |
| Compound Name | 1,4,5,6,7,7a-Hexahydro-4-methyl-7-(1-methylethyl)-2H-inden-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8058724 |
| Inchi | InChI=1S/C13H20O/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11)12/h6,8-9,11,13H,4-5,7H2,1-3H3 |
| Smiles | CC1CCC(C2C1=CC(=O)C2)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients