2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate
PubChem CID: 6429154
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| Compound Synonyms | 2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate, YIMBTHHLSRBHFF-UHFFFAOYSA-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 |
| Deep Smiles | CC=O)OCCC=C)C))CC=O)C=C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enyl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O3 |
| Inchi Key | YIMBTHHLSRBHFF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C(C)C(C)=O, COC(C)=O |
| Compound Name | 2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H18O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11H,1,3,6-7H2,2,4-5H3 |
| Smiles | CC(=C)C(CC(=O)C(=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 Ajania Fruticulosa (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199903/04)14:2<112::aid-ffj786>3.0.co;2-1