Dihydro-beta-ionene
PubChem CID: 85793089
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| Compound Synonyms | Dihydro-.beta.-ionene, KQKAQIOEBKPBEA-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-but-3-enyl-1,3,3-trimethylcyclohexene |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C13H22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQKAQIOEBKPBEA-UHFFFAOYSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -5.017 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.21 |
| Compound Name | Dihydro-beta-ionene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 178.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3746777999999993 |
| Inchi | InChI=1S/C13H22/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5H,1,6-10H2,2-4H3 |
| Smiles | CC1=C(C(CCC1)(C)C)CCC=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients