3-Isopropyl-5-acetoxycyclohexene-2-one
PubChem CID: 643556
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| Compound Synonyms | 3-Isopropyl-5-acetoxycyclohexene-2-one, WDBAEUGYJCJMES-NSHDSACASA-, InChI=1/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-5-oxo-3-propan-2-ylcyclohex-3-en-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C11H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WDBAEUGYJCJMES-NSHDSACASA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.471 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.012 |
| Compound Name | 3-Isopropyl-5-acetoxycyclohexene-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 196.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5958251999999997 |
| Inchi | InChI=1S/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3/t11-/m0/s1 |
| Smiles | CC(C)C1=CC(=O)C[C@H](C1)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients