(3E)-4-[(1S)-2,2-Dimethylcyclobutyl]-3-buten-2-one
PubChem CID: 9942192
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| Compound Synonyms | 51847-79-1, (3E)-4-[(1S)-2,2-Dimethylcyclobutyl]-3-buten-2-one, (E)-4-[(1S)-2,2-dimethylcyclobutyl]but-3-en-2-one, (3E)-4-((1S)-2,2-Dimethylcyclobutyl)-3-buten-2-one, DTXSID401230086, DB-189826, (E)-4-[(s)-2,2-dimethylcyclobutyl ]-3-buten-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | CC=O)/C=C/[C@@H]CCC4C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-4-[(1S)-2,2-dimethylcyclobutyl]but-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1CCC1 |
| Inchi Key | HTLAJCAGSLWZJN-XNPJLODASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | junionone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)/C=C/C |
| Compound Name | (3E)-4-[(1S)-2,2-Dimethylcyclobutyl]-3-buten-2-one |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-8(11)4-5-9-6-7-10(9,2)3/h4-5,9H,6-7H2,1-3H3/b5-4+/t9-/m1/s1 |
| Smiles | CC(=O)/C=C/[C@@H]1CCC1(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163