1,4-dimethyl-7-prop-1-en-2-yl-2,3,6,7,8,8a-hexahydro-1H-azulen-5-one
PubChem CID: 5317843
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | YMXAKLYWISOQCM-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dimethyl-7-prop-1-en-2-yl-2,3,6,7,8,8a-hexahydro-1H-azulen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMXAKLYWISOQCM-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.979 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.028 |
| Compound Name | 1,4-dimethyl-7-prop-1-en-2-yl-2,3,6,7,8,8a-hexahydro-1H-azulen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4524079999999997 |
| Inchi | InChI=1S/C15H22O/c1-9(2)12-7-14-10(3)5-6-13(14)11(4)15(16)8-12/h10,12,14H,1,5-8H2,2-4H3 |
| Smiles | CC1CCC2=C(C(=O)CC(CC12)C(=C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients