Cinerolon
PubChem CID: 5374041
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| Compound Synonyms | Cinerolon, Cinerolone, 17190-74-8, Z-Cinerolone, 2-[(Z)-but-2-enyl]-4-hydroxy-3-methylcyclopent-2-en-1-one, 2-Cyclopenten-1-one, 2-(2-butenyl)-4-hydroxy-3-methyl-, (Z)-, cis-cinerolone, 2-[(2Z)-2-Butenyl]-4-hydroxy-3-methyl-2-cyclopenten-1-one, 2-Cyclopenten-1-one, 2-(2Z)-2-buten-1-yl-4-hydroxy-3-methyl-, 2-Cyclopenten-1-one,2-(2Z)-2-buten-1-yl-4-hydroxy-3-methyl-, 2-[(Z)-BUT-2-ENYL]-4-HYDROXY-3-METHYL-CYCLOPENT-2-EN-1-ONE, 2-((2Z)-2-Butenyl)-4-hydroxy-3-methyl-2-cyclopenten-1-one, 2-((Z)-but-2-enyl)-4-hydroxy-3-methylcyclopent-2-en-1-one, cis -Cinerolone, SCHEMBL10631200, HY-N13097 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | C/C=CCC=CC)CCC5=O)))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(Z)-but-2-enyl]-4-hydroxy-3-methylcyclopent-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Inchi Key | YLKLJBPHNWWPSF-ARJAWSKDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cinerolon, cinerolone, cinerrolon, z-cinerolone |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, CC1=C(C)C(=O)CC1, CO |
| Compound Name | Cinerolon |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3/b4-3- |
| Smiles | C/C=C\CC1=C(C(CC1=O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Adenosma Indianum (Plant) Rel Props:Reference:https://doi.org/10.1155/2013/545760 - 2. Outgoing r'ship
FOUND_INto/from Mentha Rotundifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854507 - 3. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643800