3,4-Dimethylcyclopent-2-en-1-one
PubChem CID: 121710
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| Compound Synonyms | 3,4-Dimethylcyclopent-2-enone, 30434-64-1, 3,4-Dimethylcyclopent-2-en-1-one, 2-Cyclopenten-1-one, 3,4-dimethyl-, 3,4-Dimethyl-2-cyclopenten-1-one, Dimethyl-2-cyclopentenone-1, EINECS 250-199-5, MFCD09701445, DTXSID20952774, 3,4-dimethyl-2-cyclopentenone, SCHEMBL2507037, DTXCID101380848, AKOS006330353, 3,4-Dimethyl-2-cyclopenten-1-one #, DS-4058, DB-356627, CS-0186737, NS00049882, C74561, 250-199-5 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 144.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethylcyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C7H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSOSLVVAKBKYRV-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.587 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.085 |
| Compound Name | 3,4-Dimethylcyclopent-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 110.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 110.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0143672 |
| Inchi | InChI=1S/C7H10O/c1-5-3-7(8)4-6(5)2/h3,6H,4H2,1-2H3 |
| Smiles | CC1CC(=O)C=C1C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients