4-Isopropylsalicylaldehyde
PubChem CID: 10149024
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Isopropylsalicylaldehyde, 536-32-3, 2-HYDROXY-4-ISOPROPYLBENZALDEHYDE, 2-hydroxy-4-propan-2-ylbenzaldehyde, MFCD16997144, 4-isopropyl salicylaldehyde, CHEMBL353354, CHAMAECIN, SCHEMBL676459, 2-Hydroxy-4-isopropyl-benzaldehyde, AC1611, BDBM50139369, AKOS024052821, MB22474, CS-11645, SY027240, DB-127779, CS-0197268, 2-HYDROXY-4-(PROPAN-2-YL)BENZALDEHYDE, Q67879611 |
|---|---|
| Ghose Rule | True |
| 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 | Menthane monoterpenoids |
| Deep Smiles | O=Ccccccc6O)))CC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4-propan-2-ylbenzaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NSLDZVUVKUIYNL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-isopropyl salicylaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O, cO |
| Compound Name | 4-Isopropylsalicylaldehyde |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| 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/C10H12O2/c1-7(2)8-3-4-9(6-11)10(12)5-8/h3-7,12H,1-2H3 |
| Smiles | CC(C)C1=CC(=C(C=C1)C=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698713 - 2. Outgoing r'ship
FOUND_INto/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 3. Outgoing r'ship
FOUND_INto/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036