(Z)-3-methoxy-3-phenyl-2-propenal
PubChem CID: 6509579
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| Compound Synonyms | SCHEMBL11879098, SCHEMBL17942865, (Z)-3-methoxy-3-phenyl-2-propenal, (Z)-3-methoxy-3-phenyl-prop-2-enal, A839924 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CO/C=CC=O)))/cccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Cinnamaldehydes |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-methoxy-3-phenylprop-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WKMQLZRKOBTONZ-YFHOEESVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | β-methoxycinnamaldehyde |
| Esol Class | Soluble |
| Functional Groups | c/C(=C/C=O)OC |
| Compound Name | (Z)-3-methoxy-3-phenyl-2-propenal |
| Exact Mass | 162.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 162.18 |
| 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/C10H10O2/c1-12-10(7-8-11)9-5-3-2-4-6-9/h2-8H,1H3/b10-7- |
| Smiles | CO/C(=C\C=O)/C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697766