2-Butyl-2-cyclopenten-1-one
PubChem CID: 9877385
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| Compound Synonyms | 2-butyl-2-cyclopentenone, 5561-05-7, 2-butyl-2-cyclopenten-1-one, 2-butylcyclopent-2-en-1-one, 2-butylcyclopent-2-enone, 2-N-BUTYLCYCLOPENTENONE, SCHEMBL1150883, 2-butyl-cyclopent-2-en-1-one, 2-butyl cyclopent-2-en-1 -one, DTXSID70432157, LQANWSYLRLMKDX-UHFFFAOYSA-N, AKOS037645184, AS-58112, G83074, Q63409500 |
|---|---|
| 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 | CC1CCCC1 |
| Deep Smiles | CCCCC=CCCC5=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-butylcyclopent-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Inchi Key | LQANWSYLRLMKDX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-butyl cyclopent-2-en-1-one |
| Esol Class | Soluble |
| Functional Groups | CC1=CCCC1=O |
| Compound Name | 2-Butyl-2-cyclopenten-1-one |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| 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/C9H14O/c1-2-3-5-8-6-4-7-9(8)10/h6H,2-5,7H2,1H3 |
| Smiles | CCCCC1=CCCC1=O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697907