(3S,4R)-1-methyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylcyclohexene
PubChem CID: 162818133
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4R)-1-methyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylcyclohexene |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAQKDQSHCCLFBV-HUUCEWRRSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.744 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.442 |
| Compound Name | (3S,4R)-1-methyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylcyclohexene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.575506399999999 |
| Inchi | InChI=1S/C15H26O/c1-11(2)8-9-16-15-10-13(5)6-7-14(15)12(3)4/h8,10,12,14-15H,6-7,9H2,1-5H3/t14-,15-/m1/s1 |
| Smiles | CC1=C[C@H]([C@H](CC1)C(C)C)OCC=C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Scabrida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nymphaea Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients