3-Methoxy-4-methylbenzaldehyde
PubChem CID: 4715095
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| Compound Synonyms | 3-Methoxy-4-methylbenzaldehyde, 24973-22-6, Benzaldehyde, 3-methoxy-4-methyl-, 3-methoxy-4-methyl-benzaldehyde, 4-Methyl-m-anisaldehyde, DTXSID90405828, Benzaldehyde,3-methoxy-4-methyl-, MFCD04114050, SCHEMBL23043, 5-Methoxy-4-methylbenzaldehyde, DTXCID50356680, TVDHPUFLDYYBPO-UHFFFAOYSA-N, CL8332, STL291053, AKOS000417886, CS-W018927, FM70928, PS-3440, DB-006479, NS00125511, EN300-178149, Z1079442616, 607-471-7 |
|---|---|
| Ghose Rule | False |
| 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 | COcccC=O))ccc6C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-4-methylbenzaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | TVDHPUFLDYYBPO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-methoxy-4-methylbenzaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O, cOC |
| Compound Name | 3-Methoxy-4-methylbenzaldehyde |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| 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/C9H10O2/c1-7-3-4-8(6-10)5-9(7)11-2/h3-6H,1-2H3 |
| Smiles | CC1=C(C=C(C=C1)C=O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12776552