2-Hydroxy-3-phenylprop-2-enal
PubChem CID: 71407359
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| Compound Synonyms | 2-Hydroxy-3-phenylprop-2-enal, 82140-91-8, DTXSID20827933, hydroxycinnamaldehyde, SCHEMBL155213, DTXCID40778675 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=CC=Ccccccc6)))))))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Cinnamaldehydes |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3-phenylprop-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | QSZQTGNYQLNKAQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | hydroxycinnamaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=C(O)C=O |
| Compound Name | 2-Hydroxy-3-phenylprop-2-enal |
| Exact Mass | 148.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 148.16 |
| 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/C9H8O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-7,11H |
| Smiles | C1=CC=C(C=C1)C=C(C=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:ISBN:9788185042145