1-[2-[(2R)-but-3-en-2-yl]-5-methylphenyl]-2-methylpropan-2-ol
PubChem CID: 162998634
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[2-[(2R)-but-3-en-2-yl]-5-methylphenyl]-2-methylpropan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQUGDHVDNITJEZ-GFCCVEGCSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.75 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.276 |
| Compound Name | 1-[2-[(2R)-but-3-en-2-yl]-5-methylphenyl]-2-methylpropan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6516079999999995 |
| Inchi | InChI=1S/C15H22O/c1-6-12(3)14-8-7-11(2)9-13(14)10-15(4,5)16/h6-9,12,16H,1,10H2,2-5H3/t12-/m1/s1 |
| Smiles | CC1=CC(=C(C=C1)[C@H](C)C=C)CC(C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients