(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
PubChem CID: 11064987
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL10036526 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | OC/C=C/CC/C=C/COCCCCCO6))))))))C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O3 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | YDZGVMBMEMKXNF-BTLVJFLNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 3,7-dimethyl-1,6-octadien-3-ol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CO, COC(C)OC |
| Compound Name | (2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O3/c1-13(9-10-16)6-5-7-14(2)12-18-15-8-3-4-11-17-15/h7,9,15-16H,3-6,8,10-12H2,1-2H3/b13-9+,14-7+ |
| Smiles | C/C(=C\CO)/CC/C=C(\C)/COC1CCCCO1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279