3-Oxo-p-menth-1-en-7-al
PubChem CID: 45096307
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| Compound Synonyms | 3-Oxo-p-menth-1-en-7-al, BUAQHWMVENOIOI-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | O=CC=CC=O)CCC6))CC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-oxo-4-propan-2-ylcyclohexene-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | BUAQHWMVENOIOI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-oxo-p-menth-1-en-7-al, p-3-oxo-menth-1-en-7-ol |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C=O |
| Compound Name | 3-Oxo-p-menth-1-en-7-al |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-7,9H,3-4H2,1-2H3 |
| Smiles | CC(C)C1CCC(=CC1=O)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 Anthriscus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1060176 - 2. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.775081