Carvotanacetone, 8-acetoxy
PubChem CID: 91749975
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| Compound Synonyms | Carvotanacetone, 8-acetoxy, PCFLUBMQGSCZOX-HCCKASOXSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CC=O)OCC[C@@H]CC=CC=O)C6))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O3 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | PCFLUBMQGSCZOX-HCCKASOXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-carvotanacetone |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(C)=O, COC(C)=O |
| Compound Name | Carvotanacetone, 8-acetoxy |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| 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/C12H18O3/c1-8-4-5-11(6-12(8)14)9(2)7-15-10(3)13/h4,9,11H,5-7H2,1-3H3/t9?,11-/m1/s1 |
| Smiles | CC1=CC[C@H](CC1=O)C(C)COC(=O)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 Cymbopogon Nardus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279