2-Methylcyclopentanone
PubChem CID: 14265
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| Compound Synonyms | 2-METHYLCYCLOPENTANONE, 1120-72-5, 2-Methylcyclopentan-1-one, Cyclopentanone, 2-methyl-, alpha-Methylcyclopentanone, HTH47R9TXS, .alpha.-Methylcyclopentanone, methyl cyclopentanone, EINECS 214-318-4, NSC 105429, NSC-105429, AI3-39196, DTXSID50862554, MFCD00001414, 28631-88-1, CYCLOPENTANONE, 2-METHYL-, (+/-)-, Cyclopentanone, methyl-, 2-METHYLCYCLOPENTANONE (2,5,5-D3), Cyclopentan-1-one, 2-methyl-, methylcyclopentanone, 2-methyl cyclopentanone, UNII-HTH47R9TXS, 3-methyl-2-cyclopentanone, 2-methyl-cyclopentan-1-one, 2-Methylcyclopentanone, 98%, (rac)-2-methyl-cyclopentanone, DTXCID40811298, CHEBI:195393, BBL102758, NSC105429, STL556564, AKOS005259854, SY045483, 2-METHYLCYCLOPENTANONE (D3-METHYL), NS00045150, EN300-69526, F9995-1299, Z813018382, 214-318-4 |
|---|---|
| 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 | O=CCCCC5C |
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylcyclopentan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIXLDMFVRPABBX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.196 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.206 |
| Synonyms | 2-methyl-cyclopentanone, methylcyclopentanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Methylcyclopentanone |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -1.059599 |
| Inchi | InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3 |
| Smiles | CC1CCCC1=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700997