3-Methyl-2-cyclohexen-1-one
PubChem CID: 14511
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| Compound Synonyms | 3-METHYL-2-CYCLOHEXEN-1-ONE, 1193-18-6, 3-Methylcyclohex-2-en-1-one, 3-Methyl-2-cyclohexenone, Seudenone, 2-Cyclohexen-1-one, 3-methyl-, Methylcyclohexenone, Caswell No. 561AB, FEMA No. 3360, nutty cyclohexenone, 3-Methyl-2-cyclohexene-1-one, EINECS 214-769-7, MFCD00001581, NSC 43632, ghl.PD_Mitscher_leg0.699, EPA Pesticide Chemical Code 219700, BRN 1560601, DTXSID8035186, UNII-786Y352V9X, AI3-19937, 3-methylcyclohex-2-enone, NSC-43632, 786Y352V9X, 3-Methyl-2-cyclohexenone-1, 3-methyl-cyclohex-2-en-1-one, DTXCID6015186, CHEBI:88428, FEMA 3360, 4-07-00-00130 (Beilstein Handbook Reference), 3-METHYL-2-CYCLOHEXEN-1-ONE [FHFI], 3-Methylcyclohexenone, 3-methyl-cyclohexenone, MCH CPD, 3-Methyl-D2-cyclohexenone, 3-methyl-cyclohex-2-enone, SCHEMBL124901, CHEMBL3139347, 3-Methyl-2-cyclohexenone, 98%, NSC43632, Tox21_302036, AKOS004909936, AKOS025243221, FM35625, s10448, NCGC00255585-01, NS-00067, SY011435, CAS-1193-18-6, DB-041462, CS-0128362, M1043, NS00020937, EN300-66416, 3-Methyl-2-cyclohexenone, >=98%, stabilized, FG, Q27160291, Z1042078386 |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CC=CC=O)CCC6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 133.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylcyclohex-2-en-1-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | IITQJMYAYSNIMI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Synonyms | 2-Cyclohexen-1-one, 3-methyl-, 3-Methyl-2-cyclohexene-1-one, 3-Methyl-2-cyclohexenone, 3-methyl-2-cyclohexenone-1, 3-Methylcyclohex-2-en-1-one, FEMA 3360, ghl.PD_Mitscher_leg0.699, MCH, Methylcyclohexenone, Seudenone, 3-Methyl-2-cyclohexenone-1, Ghl.PD_Mitscher_leg0.699, MCH CPD, 3-Methyl-2-cyclohexen-1-one, 2-cyclohexe-1-one-3-methyl, 2-cyclohexen-1-one 3-methyl-, 3-methyl-2-cyclohexen-1-one, seudenone |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C |
| Compound Name | 3-Methyl-2-cyclohexen-1-one |
| Kingdom | Organic compounds |
| Exact Mass | 110.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 110.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3 |
| Smiles | CC1=CC(=O)CCC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclohexenones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bryophyllum Pinnatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1178182 - 2. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563 - 3. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643491 - 4. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678