(S)-4-(p-tolyl)pentanal
PubChem CID: 11816173
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| Compound Synonyms | (S)-4-(p-tolyl)pentanal |
|---|---|
| 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 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | O=CCC[C@@H]cccccc6))C)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-(4-methylphenyl)pentanal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XPYKOJLMORBJQP-NSHDSACASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-(p-tolyl)-valeraldehyde |
| Esol Class | Soluble |
| Functional Groups | CC=O |
| Compound Name | (S)-4-(p-tolyl)pentanal |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H16O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5-9,11H,3-4H2,1-2H3/t11-/m0/s1 |
| Smiles | CC1=CC=C(C=C1)[C@@H](C)CCC=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279