4-Methylhexanal
PubChem CID: 38756
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| Compound Synonyms | 4-METHYLHEXANAL, Hexanal, 4-methyl-, 41065-97-8, 4-Methylhexanal #, SCHEMBL261739, DTXSID90866031, AKOS011895255, NS00121616 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | CCCC))CCC=O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 59.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylhexanal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O |
| Inchi Key | GIGNTOMJQYNUNL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-methylhexanal |
| Esol Class | Very soluble |
| Functional Groups | CC=O |
| Compound Name | 4-Methylhexanal |
| Exact Mass | 114.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 114.19 |
| 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/C7H14O/c1-3-7(2)5-4-6-8/h6-7H,3-5H2,1-2H3 |
| Smiles | CCC(C)CCC=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128