(E)-3-Hydroxyfarnesa-1,6,10-trien-9-yl 2-methylbutyrate
PubChem CID: 6429162
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| Compound Synonyms | (E)-3-Hydroxyfarnesa-1,6,10-trien-9-yl 2-methylbutyrate, GPAYZXDFRBRXPA-LFIBNONCSA-N, C20H34O3 |
|---|---|
| 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 | CCCC=O)OCC=CC)C)))C/C=C/CCCC=C))O)C)))))/C))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| 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-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O3 |
| Inchi Key | GPAYZXDFRBRXPA-LFIBNONCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | (e)-3-hydroxyfarnesa-1,6,10-trien-9-yl 2-methylbutyrate |
| 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 2-methylbutyrate |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34O3/c1-8-17(6)19(21)23-18(13-15(3)4)14-16(5)11-10-12-20(7,22)9-2/h9,11,13,17-18,22H,2,8,10,12,14H2,1,3-7H3/b16-11+ |
| Smiles | CCC(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