2-Ethylcyclopentan-1-one
PubChem CID: 92991
Connections displayed (default: 10).
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| Compound Synonyms | 2-Ethylcyclopentanone, 4971-18-0, 2-Ethylcyclopentan-1-one, 5-Ethylcyclopentanone, Cyclopentanone, 2-ethyl-, EINECS 225-612-7, MFCD00019314, NSC 105441, 61215-75-6, NSC105441, 2-ETHYL CYCLOPENTANONE, SCHEMBL2689519, ALBB-014713, AKOS005174693, DS-5481, NSC-105441, SY084348, DB-116796, CS-0152470, NS00045014, EN300-62762, D83898, F8889-4518, Z813018310, 225-612-7 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylcyclopentan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C7H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPTKUTYPOKHBTL-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.913 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.344 |
| Compound Name | 2-Ethylcyclopentan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3010663999999998 |
| Inchi | InChI=1S/C7H12O/c1-2-6-4-3-5-7(6)8/h6H,2-5H2,1H3 |
| Smiles | CCC1CCCC1=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients