(E)-5-Hydroxy-2-isopropenyl-5-methylhex-3-enyl acetate
PubChem CID: 6429166
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| Compound Synonyms | (E)-5-Hydroxy-2-isopropenyl-5-methylhex-3-enyl acetate, VJCYZSSRCAPSRC-VOTSOKGWSA-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=O)OCCC=C)C))/C=C/CO)C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| 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] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O3 |
| Inchi Key | VJCYZSSRCAPSRC-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | (e)-5-hydroxy-2-isopropenyl-5-methylhex-3-enyl acetate |
| 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-methylhex-3-enyl acetate |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| 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/C12H20O3/c1-9(2)11(8-15-10(3)13)6-7-12(4,5)14/h6-7,11,14H,1,8H2,2-5H3/b7-6+ |
| Smiles | CC(=C)C(COC(=O)C)/C=C/C(C)(C)O |
| 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