6-Octenal, 7-methyl-3-methylene-
PubChem CID: 108662
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6-Octenal, 7-methyl-3-methylene-, 55050-40-3, 7-Methyl-3-methyleneoct-6-enal, 7-methyl-3-methylideneoct-6-enal, EINECS 259-457-1, exo-Isocitral, SCHEMBL8347185, DB-307386, NS00012920 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | O=CCC=C)CCC=CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methyl-3-methylideneoct-6-enal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Inchi Key | ODULZPPCXSTHDT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | exo-isocitral |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CC=O |
| Compound Name | 6-Octenal, 7-methyl-3-methylene- |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,8H,3-4,6-7H2,1-2H3 |
| Smiles | CC(=CCCC(=C)CC=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.964428 - 2. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935075 - 3. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 4. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753