2,5-Dihydroxy-3-butyl-2,5-cyclohexadiene-1,4-dione
PubChem CID: 72195591
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| Compound Synonyms | CHEMBL3416162, BDBM50078854, 2,5-dihydroxy-3-butyl-2,5-cyclohexadiene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09917, P18054, P16050, Q2M385 |
| Iupac Name | 3-butyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXHSRMMHMDZHGC-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.196 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.732 |
| Compound Name | 2,5-Dihydroxy-3-butyl-2,5-cyclohexadiene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8853524 |
| Inchi | InChI=1S/C10H12O4/c1-2-3-4-6-9(13)7(11)5-8(12)10(6)14/h5,11,14H,2-4H2,1H3 |
| Smiles | CCCCC1=C(C(=O)C=C(C1=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all