2,6-Octadienal, 2,6-dimethyl-8-(tetrahydro-2H-2-pyranyloxy)
PubChem CID: 5367953
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| Compound Synonyms | SCHEMBL7681236, SCHEMBL7681240, WYXVNCHVXOXVRH-BTLVJFLNSA-N, 2,6-Octadienal, 2,6-dimethyl-8-(tetrahydro-2H-2-pyranyloxy), (2E,6E)-2,6-Dimethyl-8-(tetrahydro-2H-pyran-2-yloxy)-2,6-octadienal # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=C/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 | 305.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | WYXVNCHVXOXVRH-BTLVJFLNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2,6-octadienal,2,6-dimethyl-8-(tetrahydro-2h-2-pyranyloxy) |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C=O, COC(C)OC |
| Compound Name | 2,6-Octadienal, 2,6-dimethyl-8-(tetrahydro-2H-2-pyranyloxy) |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| 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/C15H24O3/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,9,12,15H,3-6,8,10-11H2,1-2H3/b13-9+,14-7+ |
| Smiles | C/C(=C\COC1CCCCO1)/CC/C=C(\C)/C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152