2,3,5,5-Tetramethyl-4-methylene-2-cyclopenten-1-one
PubChem CID: 14809989
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| Compound Synonyms | FYDYTXLWBFWFBW-UHFFFAOYSA-N, 2,3,5,5-tetramethyl-4-methylene-2-cyclopenten-1-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | CC=CC)C=O)CC5)C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5,5-tetramethylcyclopent-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Inchi Key | FYDYTXLWBFWFBW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,3,5,5-tetramethyl-4-methylene-2-cyclopenten-1-one |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)C(=O)CC1 |
| Compound Name | 2,3,5,5-Tetramethyl-4-methylene-2-cyclopenten-1-one |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H14O/c1-6-5-9(3,4)8(10)7(6)2/h5H2,1-4H3 |
| Smiles | CC1=C(C(=O)C(C1)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700184