alpha-Thujenal
PubChem CID: 129847841
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | alpha-Thujenal |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC2C1 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | O=CCC=CCC5C3)CC)C))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene-2-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O |
| Scaffold Graph Node Bond Level | C1=CC2CC2C1 |
| Inchi Key | GXVIUCBGLYAPLV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | α-thujenal |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CC=O |
| Compound Name | alpha-Thujenal |
| Exact Mass | 164.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 164.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H16O/c1-7(2)11-5-10(11)8(3)4-9(11)6-12/h4,6-7,9-10H,5H2,1-3H3 |
| Smiles | CC1=CC(C2(C1C2)C(C)C)C=O |
| 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 Cuminum Cyminum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1287011 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496857 - 3. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496857 - 4. Outgoing r'ship
FOUND_INto/from Litsea Glutinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935068 - 5. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1107512