1-(2-Hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one
PubChem CID: 53440428
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| Compound Synonyms | DTXSID30702565, 1-(2-hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one, 62995-12-4, DTXCID00653313, DB-290845, 1-(6-Hydroxy-2,4-dimethoxyphenyl)-2-butene-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | CC=CC=O)ccO)cccc6OC))))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZKVIBKWHKHBWPT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-(2- hydroxy-4,6-dime-thoxyphenyl)but-2-en-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-but-2-en-1-one |
| Esol Class | Soluble |
| Functional Groups | cC(=O)C=CC, cO, cOC |
| Compound Name | 1-(2-Hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H14O4/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3/h4-7,14H,1-3H3 |
| Smiles | CC=CC(=O)C1=C(C=C(C=C1OC)OC)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Stellatus (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114