3-Cyclohexen-1-one, 2-isopropyl-5-methyl-
PubChem CID: 573534
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| Compound Synonyms | 3-Cyclohexen-1-one, 2-isopropyl-5-methyl-, GPUOMCZFJZZLJT-UHFFFAOYSA-N, 678980-81-9, 2-Isopropyl-5-methyl-3-cyclohexen-1-one, DB-282937, 2-Isopropyl-5-methyl-3-cyclohexen-1-one #, 3-Cyclohexen-1-one, 5-methyl-2-(1-methylethyl)- |
|---|---|
| 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 | Thujane monoterpenoids |
| Deep Smiles | CCC=CCC=O)C6))CC)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 | 179.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-2-propan-2-ylcyclohex-3-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1CC=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPUOMCZFJZZLJT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.142 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.641 |
| Synonyms | 3-cyclohexen-1-one 2-isopropyl-5-methyl- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=CC |
| Compound Name | 3-Cyclohexen-1-one, 2-isopropyl-5-methyl- |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2676694 |
| Inchi | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-5,7-9H,6H2,1-3H3 |
| Smiles | CC1CC(=O)C(C=C1)C(C)C |
| Nring | 1.0 |
| 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 Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678