2,2-Dimethylhexanal
PubChem CID: 523230
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| Compound Synonyms | 2,2-Dimethylhexanal, Hexanal, 2,2-dimethyl-, 996-12-3, 2,2-Dimethyl-n-hexanal, 2,2-dimethyl hexanal, 2,2-dimethyl-n-hexaldehyde, SCHEMBL1410619, DTXSID80335165, AAA99612, STR07256, AKOS022633326, D93253, EN300-1218196, F2147-6052 |
|---|---|
| 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 | CCCCCC=O))C)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethylhexanal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O |
| Inchi Key | PGEITMLMCONAGQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,2-dimethyl-hexanal |
| Esol Class | Very soluble |
| Functional Groups | CC=O |
| Compound Name | 2,2-Dimethylhexanal |
| Exact Mass | 128.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 128.21 |
| 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/C8H16O/c1-4-5-6-8(2,3)7-9/h7H,4-6H2,1-3H3 |
| Smiles | CCCCC(C)(C)C=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 Glycine Max (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Sabdariffa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279