4-Hydroxy-2-methylbenzaldehyde
PubChem CID: 458185
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| Compound Synonyms | 4-Hydroxy-2-methylbenzaldehyde, 41438-18-0, 4-Hydroxy-2-methyl-benzaldehyde, Benzaldehyde, 4-hydroxy-2-methyl-, 2-methyl-4-hydroxybenzaldehyde, MFCD04037443, DTXSID10332480, methyl 4-hydroxybenzaldehyde, SCHEMBL96219, 2-methyl-4-hydroxy-benzaldehyde, DTXCID00283573, BCP10259, AC-896, BBL102335, STL556135, AKOS006344962, CS-W005254, FH70789, GS-4318, SY025579, 4-Hydroxy-2-methylbenzaldehyde, AldrichCPR, DB-006827, EN300-84880, AP-065/41884114, 4-Hydroxy-o-tolualdehyde. m-Cresol-4-aldehyde. 4,2, Z1161074806 |
|---|---|
| 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 | Simple phenolic acids |
| Deep Smiles | O=Ccccccc6C)))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2-methylbenzaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JDWWIEFMFPWBST-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4-hydroxy-2-methyl-benzaldehyde |
| Esol Class | Very soluble |
| Functional Groups | cC=O, cO |
| Compound Name | 4-Hydroxy-2-methylbenzaldehyde |
| Exact Mass | 136.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.15 |
| 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/C8H8O2/c1-6-4-8(10)3-2-7(6)5-9/h2-5,10H,1H3 |
| Smiles | CC1=C(C=CC(=C1)O)C=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288