beta-Bergamotene
PubChem CID: 6427473
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| Compound Synonyms | .beta.-Bergamotene, 2H330CKD1Z, beta-Bergamotene, NORPINANE, 6-METHYL-2-METHYLENE-6-(4-METHYL-3-PENTENYL)-, BICYCLO(3.1.1)HEPTANE, 6-METHYL-2-METHYLENE-6-(4-METHYL-3-PENTEN-1-YL)-, b-Bergamotene, 6895-56-3, (E)-.beta.-Bergamotene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,5S)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGZBGCMPRYFWFF-ZYOSVBKOSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.015 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.544 |
| Compound Name | beta-Bergamotene |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7709133999999995 |
| Inchi | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15?/m0/s1 |
| Smiles | CC(=CCCC1([C@H]2CCC(=C)[C@@H]1C2)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients