Neoisothujyl alcohol
PubChem CID: 91746554
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| Compound Synonyms | Neoisothujyl alcohol, Neoisothujol, DZVXRFMREAADPP-NKSXPTFNSA-N, Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1.alpha.,3.beta.,4.beta.,5.alpha.)-, 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol-, (1.alpha.,3.beta.,4.beta.,5.alpha.)- |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | DZVXRFMREAADPP-NKSXPTFNSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Compound Name | Neoisothujyl alcohol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3R,4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.3368686 |
| Inchi | InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8?,9+,10+/m0/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@@]2(C1C2)C(C)C)O |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H18O |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients