2-(3-Methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID: 24180642
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| Compound Synonyms | CHEBI:67919, 2-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione, CHEMBL403123, Q27136393, 2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C16H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IXIJAOCIIZYSQJ-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.83 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.991 |
| Compound Name | 2-(3-Methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 244.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 244.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.560470799999999 |
| Inchi | InChI=1S/C16H20O2/c1-6-16(4,5)13-10-14(17)12(9-15(13)18)8-7-11(2)3/h6-7,9-10H,1,8H2,2-5H3 |
| Smiles | CC(=CCC1=CC(=O)C(=CC1=O)C(C)(C)C=C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhynchotechum Vestitum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all