3-Methoxycinnamaldehyde
PubChem CID: 5373819
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Methoxycinnamaldehyde, 56578-36-0, (E)-3-(3-Methoxyphenyl)acrylaldehyde, 3-(3-methoxyphenyl)acrylaldehyde, (E)-3-(3-methoxyphenyl)prop-2-enal, m-methoxycinnamaldehyde, 39677-52-6, CHEMBL5418642, MFCD11226259, AKOS006309611, NCGC00170998-01, (2E)-3-(3-Methoxyphenyl)-2-propenal #, CS-0188369, PK04_096273, E75306, EN300-1246744, BRD-K91595630-001-01-0 |
|---|---|
| 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 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=C/C=C/cccccc6)OC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Cinnamaldehydes |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3-methoxyphenyl)prop-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XHYAQFCRAQUBTD-HWKANZROSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-methoxycinnamaldehyde |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C=O, cOC |
| Compound Name | 3-Methoxycinnamaldehyde |
| 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/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-8H,1H3/b5-3+ |
| Smiles | COC1=CC=CC(=C1)/C=C/C=O |
| 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/10.1080/10412905.2010.9700327 - 2. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1425640 - 3. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712197