4-Hydroxy-2-cyclohexen-1-one
PubChem CID: 558502
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| Compound Synonyms | 4-Hydroxy-2-cyclohexen-1-one, 2-Cyclohexen-1-one, 4-hydroxy-, 4-hydroxycyclohex-2-en-1-one, 4-hydroxycyclohex-2-enone, SCHEMBL3014862, SCHEMBL8613326, 4-hydroxy-cyclohex-2-en-1-one, 4-Hydroxy-2-cyclohexen-1-one # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | OCCCC=O)C=C6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxycyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | AMFCFGFZMSQOIU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4-hydroxy-2-cyclohexen-1-one |
| Esol Class | Very soluble |
| Functional Groups | CC=CC(C)=O, CO |
| Compound Name | 4-Hydroxy-2-cyclohexen-1-one |
| Exact Mass | 112.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.13 |
| 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/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-2,5,7H,3-4H2 |
| Smiles | C1CC(=O)C=CC1O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698710