1-Acetylcyclohexene
PubChem CID: 13612
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| Compound Synonyms | 1-Acetyl-1-cyclohexene, 932-66-1, 1-Acetylcyclohexene, 1-(cyclohexen-1-yl)ethanone, 1-(cyclohex-1-en-1-yl)ethanone, Ethanone, 1-(1-cyclohexen-1-yl)-, Methyl 1-cyclohexenyl ketone, Ketone, 1-cyclohexen-1-yl methyl, 1-Cyclohexen-1-yl methyl ketone, Cyclohex-1-enylmethylketone, 1-(cyclohex-1-en-1-yl)ethan-1-one, 1-(1-CYCLOHEXEN-1-YL)ETHANONE, 7539U6WQBL, EINECS 213-256-5, NSC-12216, 1-cyclohex-1-enyl-ethanone, 1-cyclohexenyl methyl ketone, 1-(1-cyclohexenyl)-ethanone, 1-cyclohex-1-en-1-ylethanone, 1-CYCLOHEXEN-1-YLETHANONE, MFCD00001547, NSC 12216, 88449-93-8, UNII-7539U6WQBL, Ethanone, 1-(cyclohexen-1-yl)-, 1Acetyl1cyclohexene, cyclohexenyl-ethanone, 1-acetyl-cyclohexene, 1-cyclohexenylethanone, 1-acetyl1-cyclohexene, Cyclohex1enylmethylketone, SCHEMBL310711, ghl.PD_Mitscher_leg0.1062, 1-Acetyl-1-cyclohexene, 97%, CHEMBL5279035, DTXSID50862478, 1-(1-Cyclohexen-1-yl)ethanone #, NSC12216, AKOS009158669, BS-51056, SY012913, DB-057388, CS-0155078, NS00042241, E76703, EN300-108706, Q27266337, 213-256-5 |
|---|---|
| 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 | C1CCCCC1 |
| Deep Smiles | CC=O)C=CCCCC6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(cyclohexen-1-yl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTYLUDGDHUEBGX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.625 |
| Logs | -1.601 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.358 |
| Synonyms | 1-acetyl cyclohexene, 1-cyclohexen-1-yl-methyl ketone |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C(C)=O |
| Compound Name | 1-Acetylcyclohexene |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -1.7220346 |
| Inchi | InChI=1S/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3 |
| Smiles | CC(=O)C1=CCCCC1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643592 - 3. Outgoing r'ship
FOUND_INto/from Nepeta Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1023 - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all