beta-Ylangene
PubChem CID: 519779
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| Compound Synonyms | beta-Ylangene, .beta.-ylangene, UPVZPMJSRSWJHQ-UHFFFAOYSA-N, Tricyclo[4.4.0.0(2,7)]decane, 8-isopropyl-1-methyl-3-methylene-, syn-8-, Tricyclo[4.4.0.02,7]decane, 1-methyl-3-methylene-8-(1-methylethyl)-,(1R,2S,6S,7S,8S)- |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPVZPMJSRSWJHQ-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.219 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.392 |
| Compound Name | beta-Ylangene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0083134 |
| Inchi | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3 |
| Smiles | CC(C)C1CCC2(C3C1C2C(=C)CC3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients