Polycyclic Sesquiterpenes
PubChem CID: 177131
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| Compound Synonyms | Caryophyllane, CHEBI:36490, 20479-00-9, Bicyclo(7.2.0)undecane, 2,6,10,10-tetramethyl-, Caryophyllanes, Eremophilanes, Valeranes, DTXSID40942652, DB-302485, Q27116855 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,10,10-tetramethylbicyclo[7.2.0]undecane |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C15H28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SITKOPDZOGHVLY-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -6.707 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.441 |
| Compound Name | Polycyclic Sesquiterpenes |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.219 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 208.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1073118 |
| Inchi | InChI=1S/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3 |
| Smiles | CC1CCCC(C2CC(C2CC1)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients