2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-oxobutyl)-
PubChem CID: 605135
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| Compound Synonyms | 38409-25-5, 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-oxobutyl)-, CHEMBL5208477, Isogeijerin, SCHEMBL6274224, DTXSID90345518, SNMUKKBIVJARHV-UHFFFAOYSA-N, BDBM50591789, DB-264121, 7-methoxy-6-(3-methyl-2-oxobutyl)-2h-1-benzopyran-2-one, 7-Methoxy-6-(3-methyl-2-oxobutyl)-2H-chromen-2-one # |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNMUKKBIVJARHV-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.811 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.731 |
| Compound Name | 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-oxobutyl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.114765484210526 |
| Inchi | InChI=1S/C15H16O4/c1-9(2)12(16)7-11-6-10-4-5-15(17)19-14(10)8-13(11)18-3/h4-6,8-9H,7H2,1-3H3 |
| Smiles | CC(C)C(=O)CC1=C(C=C2C(=C1)C=CC(=O)O2)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients