Hexane, 1,1-diethoxy-
PubChem CID: 77224
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,1-Diethoxyhexane, 3658-93-3, Hexane, 1,1-diethoxy-, hexanal diethyl acetal, Hexaldehyde Diethyl Acetal, Hexanal, diethyl acetal, Aldehyde C-6 diethyl acetal, EINECS 222-911-4, DTXSID0052045, HEXALDEHYDEDIETHYLACETAL, Hexyl Aldehyde Diethyl Acetal, MFCD00129692, Hexylaldehyde diacetal, 1,1-diethoxy-hexane, starbld0009599, n-Hexanal diethyl acetal, GT39HPH5MZ, SCHEMBL3380382, DTXCID5030612, AKOS006241771, LS-13913, H1443, NS00012562, D91031, Q63395625, 222-911-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCCCOCC)))OCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 77.9 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-diethoxyhexane |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H22O2 |
| Inchi Key | WNHOMUCDFNTSEV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 1,1-diethoxyhexane |
| Esol Class | Soluble |
| Functional Groups | COC(C)OC |
| Compound Name | Hexane, 1,1-diethoxy- |
| Exact Mass | 174.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 174.28 |
| 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/C10H22O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-9H2,1-3H3 |
| Smiles | CCCCCC(OCC)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:ISBN:9788172361150