3,5,5-Trimethyl-2-cyclopenten-1-one
PubChem CID: 32240
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| Compound Synonyms | 3,5,5-TRIMETHYL-2-CYCLOPENTEN-1-ONE, 3,5,5-trimethylcyclopent-2-en-1-one, 24156-95-4, 2-Cyclopenten-1-one, 3,5,5-trimethyl-, 3,5,5-Trimethyl-2-cyclopentenone, 3,5,5-Trimethyl-cyclopent-2-en-1-one, DTXSID40178858, SCHEMBL1867990, DTXCID00101349, CHEBI:195669 |
|---|---|
| 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=O)CC5)C)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Top note of Osmanthus fragrans (sweet osmanthus). 3,5,5-Trimethyl-2-cyclopenten-1-one is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 175.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,5-trimethylcyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVXVDNJFGZNVAB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.625 |
| Logs | -3.781 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.103 |
| Synonyms | 2-Cyclopenten-1-one, 3,5,5-trimethyl-, 3,5,5-Trimethyl-2-cyclopentenone, 3,5,5-Trimethyl-cyclopent-2-en-1-one, 3,5,5-trimethyl-2-cyclopenten-1-one, |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)CC1 |
| Compound Name | 3,5,5-Trimethyl-2-cyclopenten-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.4793345999999998 |
| Inchi | InChI=1S/C8H12O/c1-6-4-7(9)8(2,3)5-6/h4H,5H2,1-3H3 |
| Smiles | CC1=CC(=O)C(C1)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclic ketones |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729