1,4-Dimethyl-3-cyclohexenyl methyl ketone
PubChem CID: 65289
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| Compound Synonyms | 43219-68-7, 4-Acetyl-1,4-dimethyl-1-cyclohexene, 1-(1,4-Dimethylcyclohex-3-en-1-yl)ethan-1-one, 1,4-Dimethyl-4-acetylcyclohexene, 1-(1,4-Dimethyl-3-cyclohexen-1-yl)ethanone, FEMA No. 3449, 1,4-Dimethyl-3-cyclohexenyl methyl ketone, 1-(1,4-dimethylcyclohex-3-en-1-yl)ethanone, Ethanone, 1-(1,4-dimethyl-3-cyclohexen-1-yl)-, 1,4-Dimethyl-4-acetyl-1-cyclohexene, 1,4-Dimethylcyclohex-3-enyl methyl ketone, US73ACJ84D, 1,4-Dimethyl-.delta.-3-tetrahydroacetophenone, EINECS 256-150-4, 1-(1,4-dimethylcyclohex-3-enyl)ethanone, DTXSID50866118, 1,4-Dimethyl-4-acetyl-1-cyclohexene (natural), 4-acetyl-1 ,4-dimethyl-1-cyclohexene, 1,4-Dimethyl-cyclohex-3-enyl methyl ketone, 1,4-DIMETHYL-4-ACETYL-1-CYCLOHEXENE [FHFI], 1,4-DIMETHYL-3-CYCLOHEXEN-1-YL METHYL KETONE, UNII-US73ACJ84D, 1-(1,4-Dimethylcyclohex-3-en-1-. yl)ethan-1-one, SCHEMBL3505753, FEMA 3449, DTXCID60814443, CHEBI:171953, LMPR0102100001, 1-(1,4-Dimethyl-3-cyclohexenyl)ethanone, 1,4-Dimethyl-delta-3-tetrahydroacetophenone, NS00057458, 1-(1,4-Dimethyl-3-cyclohexen-1-yl)-Ethanone, Q27291241, 1,4-Dimethyl-laquo deltaRaquo -3-tetrahydroacetophenone |
|---|---|
| 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 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CC=CCCCC6))C)C=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Occurs in juniper oil. Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1,4-dimethylcyclohex-3-en-1-yl)ethanone |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIUSXTISNNLMOR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.67 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.973 |
| Synonyms | 1-(1,4-Dimethyl-3-cyclohexen-1-yl)-ethanone, 1-(1,4-Dimethyl-3-cyclohexen-1-yl)ethanone, 1-(1,4-Dimethyl-3-cyclohexenyl)ethanone, 1-(1,4-Dimethylcyclohex-3-en-1-yl)ethan-1-one, 1-(1,4-dimethylcyclohex-3-enyl)ethanone, 1,4-Dimethyl-«, delta», -3-tetrahydroacetophenone, 1,4-Dimethyl-3-cyclohexenyl methyl ketone, 1,4-Dimethyl-4-acetyl-1-cyclohexene, 1,4-Dimethyl-4-acetylcyclohexene, 1,4-Dimethyl-cyclohex-3-enyl methyl ketone, 1,4-Dimethyl-laquo deltaraquo -3-tetrahydroacetophenone, 1,4-Dimethylcyclohex-3-enyl methyl ketone, Ethanone, 1-(1,4-dimethyl-3-cyclohexen-1-yl)-, FEMA 3449, 1-(1,4-Dimethylcyclohex-3-enyl)ethanone, 1,4-dimethyl-cyclohex-1-yl-methyl-ketone, 1,4-dimethyl-cyclohex-3-enyl-methyl-ketone, 1-(1,4-dimethyl-3-cyclohexen-1-yl) ethanone, 4-acetyl-1,4-dimethyl-1-cyclohexene |
| Substituent Name | Ketone, Hydrocarbon derivative, Aliphatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | 1,4-Dimethyl-3-cyclohexenyl methyl ketone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.7888693999999998 |
| Inchi | InChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3 |
| Smiles | CC1=CCC(CC1)(C)C(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9770972795006