2-Methyl-4-(1-methylethyl)-2-cyclohexenone
PubChem CID: 573574
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Methyl-4-(1-methylethyl)-2-cyclohexenone, SCHEMBL3986484, 2-Methyl-4-Isopropylcyclohex-2-En-1-One, 4-Isopropyl-2-methyl-2-cyclohexen-1-one #, NS00113891 |
|---|---|
| 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 | CCCCCC=O)C=C6)C))))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-4-propan-2-ylcyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | BPIZZOZTEBWEPT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-methyl-4(1-methylethyl-2-cyclohexenone |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(C)=O |
| Compound Name | 2-Methyl-4-(1-methylethyl)-2-cyclohexenone |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-7(2)9-4-5-10(11)8(3)6-9/h6-7,9H,4-5H2,1-3H3 |
| Smiles | CC1=CC(CCC1=O)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975