2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)-
PubChem CID: 72993385
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6-Hydroxycarvotanacetone, CSTXLFNLXWTVDQ-UHFFFAOYSA-N, Q67879588, 2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CCCCC=CC=O)C6O)))C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | CSTXLFNLXWTVDQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 6-h ydroxycarvotanacetone, 6-hydroxy!carvotanacetone |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(C)=O, CO |
| Compound Name | 2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)- |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| 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 |
| Inchi | InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4,6,8,10,12H,5H2,1-3H3 |
| Smiles | CC1=CCC(C(C1=O)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 Laggera Alata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050307