2,3-Dimethyl-6-geranyl-1,4-benzoquinone
PubChem CID: 15063345
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| Compound Synonyms | SCHEMBL10709763, SCHEMBL10709772, 2,3-dimethyl-6-geranyl-1,4-benzoquinone |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Is Pains | True |
| Molecular Formula | C18H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNNRHRBCLJVBEI-UKTHLTGXSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 2,3-Dimethyl-6-geranyl-1,4-benzoquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 272.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 272.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5000056 |
| Inchi | InChI=1S/C18H24O2/c1-12(2)7-6-8-13(3)9-10-16-11-17(19)14(4)15(5)18(16)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+ |
| Smiles | CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CCC=C(C)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients