(E)-5-Hydroxy-2-isopropenyl-5-methyl-hex-3-enyl isobutyrate
PubChem CID: 6429167
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| Compound Synonyms | (E)-5-Hydroxy-2-isopropenyl-5-methyl-hex-3-enyl isobutyrate, RGOXNJSZBDJLHQ-BQYQJAHWSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC=C)C/C=C/CO)C)C))))COC=O)CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O3 |
| Inchi Key | RGOXNJSZBDJLHQ-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | (e)-5-hydroxy-2-isopropenyl-5-methyl-hex-3-enyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, C=C(C)C, CO, COC(C)=O |
| Compound Name | (E)-5-Hydroxy-2-isopropenyl-5-methyl-hex-3-enyl isobutyrate |
| Exact Mass | 240.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H24O3/c1-10(2)12(7-8-14(5,6)16)9-17-13(15)11(3)4/h7-8,11-12,16H,1,9H2,2-6H3/b8-7+ |
| Smiles | CC(C)C(=O)OCC(/C=C/C(C)(C)O)C(=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| 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