2-(3-Acetyl-2,2-dimethylcyclobutyl)acetaldehyde
PubChem CID: 17616
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| Compound Synonyms | 2704-78-1, 2-(3-acetyl-2,2-dimethylcyclobutyl)acetaldehyde, 2-(3-ACETYL-2,2-DIMETHYL-CYCLOBUTYL)ACETALDEHYDE, Cyclobutaneacetaldehyde, 3-acetyl-2,2-dimethyl-, NSC 46246, SCHEMBL14844084, DTXSID80949802, GCHDWVBHKDJOKU-UHFFFAOYSA-N, NSC46246, NSC-46246, AKOS006305896, 3-acetyl-2,2-dimethylcyclobutaneacetaldehyde, (3-Acetyl-2,2-dimethylcyclobutyl)acetaldehyde |
|---|---|
| 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 | C1CCC1 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | O=CCCCCC4C)C))C=O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 206.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-acetyl-2,2-dimethylcyclobutyl)acetaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1CCC1 |
| Inchi Key | GCHDWVBHKDJOKU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | pinonaldehyde |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC=O |
| Compound Name | 2-(3-Acetyl-2,2-dimethylcyclobutyl)acetaldehyde |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O2/c1-7(12)9-6-8(4-5-11)10(9,2)3/h5,8-9H,4,6H2,1-3H3 |
| Smiles | CC(=O)C1CC(C1(C)C)CC=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 Pinus Sylvestris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16434076