4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate
PubChem CID: 6429158
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| Compound Synonyms | 4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate, WZDDZSJLPOFSIZ-UHFFFAOYSA-N, 4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate, epimer |
|---|---|
| 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 | Irregular monoterpenoids |
| Deep Smiles | CC=O)OCCC=C)C))CCC=C)C))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O3 |
| Inchi Key | WZDDZSJLPOFSIZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 4-hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate, 4-hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate,epimer |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, COC(C)=O |
| Compound Name | 4-Hydroxy-2-isopropenyl-5-methylhex-5-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11-12,14H,1,3,6-7H2,2,4-5H3 |
| Smiles | CC(=C)C(CC(C(=C)C)O)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