(E)-3-methyl-6-(oxetan-3-ylidene)hex-2-enal
PubChem CID: 129816644
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC1 |
| Deep Smiles | O=C/C=C/CCC=CCOC4)))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1COC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-methyl-6-(oxetan-3-ylidene)hex-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | C=C1COC1 |
| Inchi Key | WCLFRIOVCIUIIP-WEVVVXLNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | epoxygeranial |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=C/C=O, CC=C(C)C, COC |
| Compound Name | (E)-3-methyl-6-(oxetan-3-ylidene)hex-2-enal |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14O2/c1-9(5-6-11)3-2-4-10-7-12-8-10/h4-6H,2-3,7-8H2,1H3/b9-5+ |
| Smiles | C/C(=C\C=O)/CCC=C1COC1 |
| 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 Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1553