2-Acetoxy-4,5-dimethoxycinnamic acid
PubChem CID: 129819706
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| Compound Synonyms | 2-acetoxy-4,5-dimethoxycinnamic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COcccC=CC=O)O))))ccc6OC))))OC=O)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-acetyloxy-4,5-dimethoxyphenyl)prop-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O6 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IMJMGUUVGSUWNH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-acetoxy-4,5-dimethoxycinnamic acid |
| Esol Class | Soluble |
| Functional Groups | cC=CC(=O)O, cOC, cOC(C)=O |
| Compound Name | 2-Acetoxy-4,5-dimethoxycinnamic acid |
| Exact Mass | 266.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 266.25 |
| 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/C13H14O6/c1-8(14)19-10-7-12(18-3)11(17-2)6-9(10)4-5-13(15)16/h4-7H,1-3H3,(H,15,16) |
| Smiles | CC(=O)OC1=CC(=C(C=C1C=CC(=O)O)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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