4-Hydroxy-3,3,6-trimethyl-7-(3-oxobutyl)-2-benzofuran-1-one
PubChem CID: 145950076
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| Compound Synonyms | CHEMBL4171888 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3,3,6-trimethyl-7-(3-oxobutyl)-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QIFRZDDKSJARJW-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.136 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.248 |
| Compound Name | 4-Hydroxy-3,3,6-trimethyl-7-(3-oxobutyl)-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.673775210526316 |
| Inchi | InChI=1S/C15H18O4/c1-8-7-11(17)13-12(10(8)6-5-9(2)16)14(18)19-15(13,3)4/h7,17H,5-6H2,1-4H3 |
| Smiles | CC1=CC(=C2C(=C1CCC(=O)C)C(=O)OC2(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients