Cyclopentanone
PubChem CID: 8452
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CYCLOPENTANONE, 120-92-3, Adipic ketone, Ketocyclopentane, Ketopentamethylene, Dumasin, Adipinketon, cyclopentan-1-one, oxocyclopentane, Adipin keton, NSC 4122, HSDB 2822, EINECS 204-435-9, UNII-220W81TN3S, DTXSID3029154, CHEBI:16486, AI3-16609, 220W81TN3S, NSC-4122, CHEMBL18620, DTXCID209154, FEMA NO. 3910, EC 204-435-9, MFCD00001409, cyclopentanon, CAS-120-92-3, CYCLOPENTANONE (2,2,5,5-D4), UN2245, cyclopentaneon, Dumasine, cyclo-pentanone, 2-cyclopentanone, Cyclopentanone [UN2245] [Flammable liquid], WLN: L5VTJ, CYCLOPENTANONE [MI], CYCLOPENTANONE [FHFI], CYCLOPENTANONE [HSDB], Cyclopentanone, >=99%, FG, FEMA 3910, NSC4122, Cyclopentanone, analytical standard, STR00465, Tox21_200244, Tox21_303562, BDBM50028830, STL185563, AKOS000118935, FC07742, UN 2245, NCGC00248575-01, NCGC00257495-01, NCGC00257798-01, BP-12623, Cyclopentanone, ReagentPlus(R), >=99%, 3-Acetyl-6-methyl-Pyran-2,4(3H)-dione, Cyclopentanone, ReagentPlus(R), >=99.0%, DB-061830, NS00004610, EN300-19196, C00557, Cyclopentanone [UN2245] [Flammable liquid], A804615, Q416065, InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H, F0001-0334, 204-435-9 |
|---|---|
| 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 |
| Deep Smiles | O=CCCCC5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Found in various foods, including potato and tomato, and cooked foods, e.g. butter, meats, coffee, roasted peanut. Flavouring ingredient Cyclopentanone is a colorless liquid organic compound with a peppermint-like odor. It is a cyclic ketone, structurally similar to cyclopentane, consisting of a five-membered ring containing a ketone functional group. |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 58.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10938, Q9UPN9, O15164 |
| Iupac Name | cyclopentanone |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.4 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGTOWKSIORTVQH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | 0.178 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | -0.163 |
| Synonyms | 3-Acetyl-6-methyl-pyran-2,4(3H)-dione, Adipic ketone, Adipinketon, CP, Cyclopentanone [UN2245] [Flammable liquid], Dumasin, Dumasine, FEMA 3910, Ketocyclopentane, Ketopentamethylene, Oxocyclopentane, Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, cyclopentanone |
| Substituent Name | Cyclic ketone, Hydrocarbon derivative, Aliphatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Cyclopentanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 84.0575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 84.0575 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 84.12 |
| 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 |
| Esol | -0.6009316 |
| Inchi | InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 |
| Smiles | C1CCC(=O)C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclic ketones |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 4. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.890081 - 5. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686