1-(4-Methyl-3-cyclohexen-1-yl)-ethanone
PubChem CID: 93019
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| Compound Synonyms | 4-Acetyl-1-methyl-1-cyclohexene, 6090-09-1, 4-Acetyl-1-methylcyclohexene, 1-(4-methylcyclohex-3-en-1-yl)ethanone, 1-(4-Methyl-3-cyclohexen-1-yl)ethanone, 1-(4-methylcyclohex-3-en-1-yl)ethan-1-one, Ethanone, 1-(4-methyl-3-cyclohexen-1-yl)-, Limona ketone, 1-Methyl-4-acetyl-1-cyclohexene, X7R8GY320M, 1-(4-methylcyclohex-3-enyl)ethanone, 1-(4-METHYL-3-CYCLOHEXEN-1-YL)-ETHANONE, 4-Methyl-3-cyclohexen-1-yl methyl ketone, Cyclohexene, 1-methyl-4-acetyl, Cyclohexene, 4-acetyl-1-methyl, FEMA NO. 4827, 1-Methyl-4-acetylcyclohex-1-ene, 4-acetyl-1-methylcyclohex-1-ene, DTXSID20867915, NSC632952, 70286-20-3, Methyl 4-methyl-3-cyclohexen-1-yl ketone, 1-[(1R)-4-methylcyclohex-3-en-1-yl]ethanone, AMCH cpd, MFCD00010612, 1-[(1R)-4-methylcyclohex-3-en-1-yl]ethan-1-one, Tetrahydro-p-acetyltoluene, UNII-X7R8GY320M, 4-acetyl-1-methyl-cyclohexene, SCHEMBL1783157, CHEMBL1990994, HOBBEYSRFFJETF-UHFFFAOYSA-, DTXCID20816064, CHEBI:168849, 3-(2-(Diethylamino)ethyl)-Indole, N,N-Diethyl-1H-Indole-3-ethanamine, AKOS006283066, DS-2368, NSC-632952, 1-(4-methyl-1-cyclohex-3-enyl)ethanone, FM141895, NCI60_010892, 1-(4-methyl-1-cyclohex-3-enyl)-ethanone, DB-367272, Ketone, methyl 4-methyl-3-cyclohexen-1-yl, CS-0033709, NS00122000, 1H-Indole-3-ethanamine, N,N-diethyl- (9CI), EN300-260843, 1',2',3',6'-Tetrahydro-4'-methylacetophenone, 1-(4-Methyl-3-cyclohexen-1-yl)ethanone, 9CI, 1-[(1S)-4-methylcyclohex-3-en-1-yl]ethanone, Q67866106, InChI=1/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3, 833-278-4 |
|---|---|
| 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=O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient. Isolated from the famine food Santalum album (sandalwood). 4-Acetyl-1-methylcyclohexene is found in cereals and cereal products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| 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-(4-methylcyclohex-3-en-1-yl)ethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOBBEYSRFFJETF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.255 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.62 |
| Synonyms | 1-(4-Methyl-3-cyclohexen-1-yl)-ethanone, 1-(4-Methyl-3-cyclohexen-1-yl)ethanone, 1-(4-Methyl-3-cyclohexen-1-yl)ethanone, 9CI, 1-methyl-4-acetylcyclohex-1-ene, 1',2',3',6'-Tetrahydro-4'-methylacetophenone, 1H-Indole-3-ethanamine, N,N-diethyl-, 1H-Indole-3-ethanamine, N,N-diethyl- (9CI), 3-(2-(Diethylamino)ethyl)-indole, 3-(2-Diethylaminoethyl)indole, 4-Acetyl-1-methyl-1-cyclohexene, 4-acetyl-1-methylcyclohex-1-ene, Cyclohexene, 1-methyl-4-acetyl, Cyclohexene, 4-acetyl-1-methyl, D.e.t., DET, Diethyltryptamine, Ethanone, 1-(4-methyl-3-cyclohexen-1-yl)-, Indole, 3-(2-(diethylamino)ethyl)-, N,N-Diethyl-1H-indole-3-ethanamine, N,N-diethyl-2-(1H-indol-3-yl)ethanamine, N,n-diethyltryptamine, Tetrahydro-p-acetyltoluene, 1',2',3',6'-tetrahydro-4'-Methylacetophenone, 1-(4-Methyl-3-cyclohexen-1-yl)ethanone, 9ci, 1-Methyl-4-acetylcyclohex-1-ene, 1H-Indole-3-ethanamine, N,N-diethyl- (9ci), 3-(2-(diethylamino)Ethyl)-indole, 4-Acetyl-1-methylcyclohex-1-ene, N,N-Diethyl-2-(1H-indol-3-yl)ethanamine, N,N-Diethyltryptamine, tetrahydro-P-Acetyltoluene, AMCH CPD, 4-Acetyl-1-methylcyclohexene, 1-methyl-4-acetyi-cycio-hex-1-ene, 4-acetyl-1-methyl cyclohexene, 4-acetyl-1-methyl-1-cyclohexene, 4-acetyl-1-methylcyclohexene, 4-acetyl-1-methylcyclohexene*, acetyl-1-methylcyclohexene |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | 1-(4-Methyl-3-cyclohexen-1-yl)-ethanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| 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 | -1.475102 |
| Inchi | InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3 |
| Smiles | CC1=CCC(CC1)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 Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563 - 4. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700224 - 5. Outgoing r'ship
FOUND_INto/from Coreopsis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1510792 - 6. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700955 - 9. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1264279 - 10. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197801 - 11. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935065