1,1-Diethoxyoctane
PubChem CID: 101364
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| Compound Synonyms | 1,1-Diethoxyoctane, 54889-48-4, Octanal diethyl acetal, Octane, 1,1-diethoxy-, n-Octanal diethyl acetal, T6T180YN5R, EINECS 259-385-0, NSC 408319, NSC-408319, UNII-T6T180YN5R, AI3-05099, OCTANAL, DIETHYL ACETAL, DTXSID2068979, 1,1-diethoxy-octane, n-OctanalDiethylAcetal, MFCD00672807, NSC408319, Octane,1-diethoxy-, SCHEMBL3506995, DTXCID5041801, n-Octyl Aldehyde Diethyl Acetal, AKOS030228002, DB-255863, CS-0453530, NS00022359, O0427, D91870, Q63392184, 259-385-0 |
|---|---|
| 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 | CCCCCCCCOCC)))OCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-diethoxyoctane |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H26O2 |
| Inchi Key | BRKIPAWFUDCCOO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 1,1-diethoxyoctane |
| Esol Class | Soluble |
| Functional Groups | COC(C)OC |
| Compound Name | 1,1-Diethoxyoctane |
| Exact Mass | 202.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 202.33 |
| 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/C12H26O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-11H2,1-3H3 |
| Smiles | CCCCCCCC(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 Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698267