Patchoula-2,4-diene
PubChem CID: 42608161
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| Compound Synonyms | Patchoula-2,4-diene, (1S,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undeca-2,4-diene, (1S,7R,10R)-4,10,11,11-tetramethyltricyclo(5.3.1.01,5)undeca-2,4-diene, CHEBI:230344, LMPR0103450001 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undeca-2,4-diene |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C15H22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPHLFUXQEZYZAP-JMSVASOKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.335 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.265 |
| Compound Name | Patchoula-2,4-diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 202.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.784614199999999 |
| Inchi | InChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-12H,5-6,9H2,1-4H3/t11-,12-,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2CC3=C(C=C[C@]13C2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients