3-Methylcyclopentanone
PubChem CID: 15650
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| Compound Synonyms | 3-METHYLCYCLOPENTANONE, 1757-42-2, Cyclopentanone, 3-methyl-, DL-3-Methylcyclopentanone, 3-methylcyclopentan-1-one, 3-Methyl-1-cyclopentanone, 3-Methylcyclopentanone, (+/-)-, MFCD00001416, (+/-)-3-methylcyclopentanone, UNII-N603804P52, EINECS 217-148-9, NSC 25212, NSC-25212, 1-methyl-3-cyclopentanone, N603804P52, 3-METHYLCYCLOPENTANONE (2,2,5,5-D4), Cyclopentanone, 3-methyl-, (R)-, (+/-)-3-Methylcyclopentanone, 1-Methyl-3-cyclopentanone, 3-Methyl-1-cyclopentanone, 3-Methylcyclopentanone, NSC 25212, 3Methylcyclopentanone, 3Methyl1cyclopentanone, 3-methyl cyclopentanone, Cyclopentanone, 3methyl, 3-methyl-cyclopentan-1-one, 3-Methylcyclopentanone, 99%, Cyclopentanone, 3-methyl-(8CI), CHEBI:195512, DTXSID201023930, NSC25212, GEO-01805, AKOS005255221, FM05641, Cyclopentanone, 3-methyl-(8CI)(9CI), SY003033, CS-0015918, NS00045596, EN300-51490, F10505, Q27284587, 217-148-9 |
|---|---|
| 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 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCCCC=O)C5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.2 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylcyclopentan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Inchi Key | AOKRXIIIYJGNNU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3-methyl-cyclo-pentanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Methylcyclopentanone |
| Exact Mass | 98.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 98.14 |
| 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/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3 |
| Smiles | CC1CCC(=O)C1 |
| 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 Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Vanilla Planifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279