(2E)-4-methyl-2-(2-methylpropylidene)cyclopent-4-ene-1,3-dione
PubChem CID: 76310417
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| Compound Synonyms | CHEMBL3113341 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2E)-4-methyl-2-(2-methylpropylidene)cyclopent-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C10H12O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGALRMMLQPOPGK-XBXARRHUSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.093 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.489 |
| Compound Name | (2E)-4-methyl-2-(2-methylpropylidene)cyclopent-4-ene-1,3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0268648000000002 |
| Inchi | InChI=1S/C10H12O2/c1-6(2)4-8-9(11)5-7(3)10(8)12/h4-6H,1-3H3/b8-4+ |
| Smiles | CC1=CC(=O)/C(=C\C(C)C)/C1=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all