2,5-Dimethylcyclopentan-1-one
PubChem CID: 96826
Connections displayed (default: 10).
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| Compound Synonyms | 2,5-Dimethylcyclopentan-1-one, 2,5-Dimethylcyclopentanone, 4041-09-2, Cyclopentanone, 2,5-dimethyl-, DTXSID1021582, EINECS 223-731-9, NSC 89710, 2,5-dimethyl-cyclopentanone, Cyclopentanone,2,5-dimethyl-, 2,5-DIMETHYLCYCLOPENTANONE (2,5-D2), 2,5-DIMETHYLCYCLOPENTANONE(2,5-D2), NSC89710, Cyclopentanone,5-dimethyl-, 2,5 -dimethylcyclopentanone, NCIOpen2_001377, 1.3-Dimethylcyclopentanon-2, DTXCID301582, SCHEMBL2344673, 2,5-dimethyl-cyclopentan-1-one, NSC-89710, AKOS006280359, NS00049978, EN300-95220, F12414, 223-731-9 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 95.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethylcyclopentan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C7H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKLARKDYEBNZFK-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.537 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.211 |
| Compound Name | 2,5-Dimethylcyclopentan-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5056664 |
| Inchi | InChI=1S/C7H12O/c1-5-3-4-6(2)7(5)8/h5-6H,3-4H2,1-2H3 |
| Smiles | CC1CCC(C1=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients