Benzylidenemalonaldehyde
PubChem CID: 583063
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| Compound Synonyms | Benzylidenemalonaldehyde, 2-Benzylidenemalonaldehyde, Benzalmalonic dialdehyde, 82700-43-4, 2-benzylidene-propanedial, 2-Benzylidenemalonaldehyde #, DTXSID00342573, XMXUYXIFVYQLKJ-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=CC=Ccccccc6)))))))C=O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Cinnamaldehydes |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-benzylidenepropanedial |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XMXUYXIFVYQLKJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | benzylidene malonaldehyde |
| Esol Class | Very soluble |
| Functional Groups | cC=C(C=O)C=O |
| Compound Name | Benzylidenemalonaldehyde |
| Exact Mass | 160.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 160.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H8O2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-8H |
| Smiles | C1=CC=C(C=C1)C=C(C=O)C=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 Cassia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.782475