2-Cyclopenten-1-one, 2-(2-butenyl)-3-methyl-, (Z)-
PubChem CID: 5373127
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| Compound Synonyms | 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one, 2-Cyclopenten-1-one, 2-(2-butenyl)-3-methyl-, (Z)-, 17190-71-5, Cinerone, (Z)-Cinerone, Cineron, SCHEMBL20384, IVLCENBZDYVJPA-ARJAWSKDSA-N, 2-[(2Z)-2-Butenyl]-3-methyl-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 |
| Deep Smiles | C/C=CCC=CC)CCC5=O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 221.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVLCENBZDYVJPA-ARJAWSKDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.913 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.032 |
| Synonyms | (z)-cinerone |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, CC1=C(C)C(=O)CC1 |
| Compound Name | 2-Cyclopenten-1-one, 2-(2-butenyl)-3-methyl-, (Z)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.7544702 |
| Inchi | InChI=1S/C10H14O/c1-3-4-5-9-8(2)6-7-10(9)11/h3-4H,5-7H2,1-2H3/b4-3- |
| Smiles | C/C=C\CC1=C(CCC1=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1653796 - 2. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644084 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all