2,3,5-Trimethyl-2-cyclopentenone
PubChem CID: 41126
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| Compound Synonyms | 2,3,5-TRIMETHYL-2-CYCLOPENTENONE, 2,3,5-trimethylcyclopent-2-en-1-one, 54562-24-2, T2VPY5O92H, UNII-T2VPY5O92H, SCHEMBL2806741, DTXSID00969800, HNZWNWPTJZTRTK-UHFFFAOYSA-N, 2,3,5-trimethylcyclopent-2-enone, 2,3,5-trimethyl-cyclopent-2-en-1-one, 2-Cyclopenten-1-one, 2,3,5-trimethyl, 2-Cyclopenten-1-one, 2,3,5-trimethyl- |
|---|---|
| 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 | Menthane monoterpenoids |
| Deep Smiles | CCCC=CC5=O))C))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5-trimethylcyclopent-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Inchi Key | HNZWNWPTJZTRTK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,3,5-trimethylcyclopent-2- en-1-one |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)C(=O)CC1 |
| Compound Name | 2,3,5-Trimethyl-2-cyclopentenone |
| Exact Mass | 124.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 124.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12O/c1-5-4-6(2)8(9)7(5)3/h6H,4H2,1-3H3 |
| Smiles | CC1CC(=C(C1=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304