2-(4-Tert-butylphenyl)acetaldehyde
PubChem CID: 595340
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| Compound Synonyms | 2-(4-tert-butylphenyl)acetaldehyde, 109347-45-7, (4-tert-Butylphenyl)acetaldehyde, DTXSID70344246, SCHEMBL3639494, DTXCID30295321, (4-tert-Butylphenyl)acetaldehyde #, JEA34745, AKOS011897127, Benzeneethanal, 4-[1,1-dimethylethyl]-, CS-0237842, NS00095827, EN300-187472, G71556, Q27465925, Z993017806 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=CCcccccc6))CC)C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylacetaldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-tert-butylphenyl)acetaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | VMLYBYNXKMHLIJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (4-tert-butylphenyl)acetaldehyde |
| Esol Class | Soluble |
| Functional Groups | CC=O |
| Compound Name | 2-(4-Tert-butylphenyl)acetaldehyde |
| Exact Mass | 176.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 176.25 |
| 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/C12H16O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,9H,8H2,1-3H3 |
| Smiles | CC(C)(C)C1=CC=C(C=C1)CC=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211