(Z)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one
PubChem CID: 101949827
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (Z)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VETWBGGPKLAQQE-SUIFULHWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.671 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.92 |
| Compound Name | (Z)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6542009999999996 |
| Inchi | InChI=1S/C15H24O2/c1-11-5-7-13(8-6-11)12(2)9-14(16)10-15(3,4)17/h5,9,13,17H,6-8,10H2,1-4H3/b12-9-/t13-/m0/s1 |
| Smiles | CC1=CC[C@@H](CC1)/C(=C\C(=O)CC(C)(C)O)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepechinia Caulescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maprounea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Peritassa Campestris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients