Ethanone, 1-(2-methyl-1-cyclopenten-1-yl)-
PubChem CID: 137847
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| Compound Synonyms | 3168-90-9, 1-(2-methylcyclopent-1-en-1-yl)ethanone, Ethanone, 1-(2-methyl-1-cyclopenten-1-yl)-, 1-Acetyl-2-methyl-1-cyclopentene, 1-(2-methylcyclopenten-1-yl)ethanone, 1-(2-METHYL-1-CYCLOPENTENYL)ETHANONE, Ketone, methyl 2-methyl-1-cyclopenten-1-yl, Methyl-1-cyclopenten-1-yl)-ethanone, 1-ACETYL-2-METHYL-1-CYCLOPENTENE, 96%, SCHEMBL1785405, 1-Methyl-2-acetylcyclopenten-1, CHEBI:88406, DTXSID80185566, 1-(2-methyl-1-cyclopentenyl)-ethanone, BS-52113, 1-(2-Methyl-1-cyclopenten-1-yl)ethanone, 1-(2-Methyl-1-cyclopenten-1-yl)ethanone #, 1-(2-methylcyclopent-1-en-1-yl)ethan-1-one, F71478, Q27160258, InChI=1/C8H12O/c1-6-4-3-5-8(6)7(2)9/h3-5H2,1-2H |
|---|---|
| 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 | C1CCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CC=CCCC5)))C=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 165.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-methylcyclopenten-1-yl)ethanone |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O |
| Scaffold Graph Node Bond Level | C1=CCCC1 |
| Inchi Key | HDURLXYBKGWETC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ethanone 1-(2-methyl-1-cyclopenten-1-yl)- |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C(C)=C(C)C |
| Compound Name | Ethanone, 1-(2-methyl-1-cyclopenten-1-yl)- |
| Kingdom | Organic compounds |
| Exact Mass | 124.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 124.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12O/c1-6-4-3-5-8(6)7(2)9/h3-5H2,1-2H3 |
| Smiles | CC1=C(CCC1)C(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678