(E)-3-Hydroxyfarnesa-1,6,10-trien-9-yl isobutyrate
PubChem CID: 6429163
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| Compound Synonyms | (E)-3-Hydroxyfarnesa-1,6,10-trien-9-yl isobutyrate, FSIHKFFUYHQELZ-MHWRWJLKSA-N, 3-Hydroxy-3,7,11-trimethyldodeca-1,6(E),10-trien-9-yl isobutyrate |
|---|---|
| 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 | C=CCCC/C=C/CCOC=O)CC)C))))C=CC)C)))))C)))))O)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6E)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H32O3 |
| Inchi Key | FSIHKFFUYHQELZ-MHWRWJLKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | (e)-3-hydroxyfarnesa-1,6,10-trien-9-yl isobutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CC=C(C)C, CO, COC(C)=O |
| Compound Name | (E)-3-Hydroxyfarnesa-1,6,10-trien-9-yl isobutyrate |
| Exact Mass | 308.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H32O3/c1-8-19(7,21)11-9-10-16(6)13-17(12-14(2)3)22-18(20)15(4)5/h8,10,12,15,17,21H,1,9,11,13H2,2-7H3/b16-10+ |
| Smiles | CC(C)C(=O)OC(C/C(=C/CCC(C)(C=C)O)/C)C=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