2-[4-(4-Methylpent-3-enyl)furan-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID: 13850221
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL10868336 |
|---|---|
| Topological Polar Surface Area | 47.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-(4-methylpent-3-enyl)furan-2-yl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITBIJGTUAQJEBZ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.853 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.125 |
| Compound Name | 2-[4-(4-Methylpent-3-enyl)furan-2-yl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2435030421052633 |
| Inchi | InChI=1S/C16H16O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-10H,3,5H2,1-2H3 |
| Smiles | CC(=CCCC1=COC(=C1)C2=CC(=O)C=CC2=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients