2,5,9-Trimethylcycloundeca-4,8-dienone
PubChem CID: 5369030
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| Compound Synonyms | 2,5,9-Trimethylcycloundeca-4,8-dienone, ORGDBIUCLXNWCK-RZWYOFBOSA-N, 2,5,9-Trimethyl-4,8-cycloundecadien-1-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=CCC/C=C/CCC=O)CC%11)))C))))/C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCCCCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E,8E)-2,5,9-trimethylcycloundeca-4,8-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | O=C1CCC=CCCC=CCC1 |
| Inchi Key | ORGDBIUCLXNWCK-IAVOFVOCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,5,9-trimethyl-4,8-cycloundecadien-1-one |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC(C)=O |
| Compound Name | 2,5,9-Trimethylcycloundeca-4,8-dienone |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22O/c1-11-5-4-6-12(2)8-10-14(15)13(3)9-7-11/h6-7,13H,4-5,8-10H2,1-3H3/b11-7+,12-6+ |
| Smiles | CC1C/C=C(/CC/C=C(/CCC1=O)\C)\C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Adenosma Indianum (Plant) Rel Props:Reference:https://doi.org/10.1155/2013/545760