5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-one
PubChem CID: 14413477
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQMZMJNVLZXNPZ-VMPITWQZSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -1.838 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.105 |
| Compound Name | 5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7364925999999994 |
| Inchi | InChI=1S/C12H18O3/c1-4-11(2,14)7-5-8-12(3)9-6-10(13)15-12/h4-5,8,14H,1,6-7,9H2,2-3H3/b8-5+ |
| Smiles | CC1(CCC(=O)O1)/C=C/CC(C)(C=C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients