6,6,9-Trimethyl-2-methylidenecycloundeca-4,8-dien-1-one
PubChem CID: 71435826
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,6,9-trimethyl-2-methylidenecycloundeca-4,8-dien-1-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZYRTNAABNHZCH-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 6,6,9-Trimethyl-2-methylidenecycloundeca-4,8-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.6255079999999995 |
| Inchi | InChI=1S/C15H22O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10H,2,6-8,11H2,1,3-4H3 |
| Smiles | CC1=CCC(C=CCC(=C)C(=O)CC1)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients