Nonane, 1,1-diethoxy-
PubChem CID: 108625
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| Compound Synonyms | 1,1-Diethoxynonane, 54815-13-3, Nonanal diethyl acetal, Nonane, 1,1-diethoxy-, EINECS 259-360-4, DTXSID7068976, Nonanaldiethylacetal, MFCD00672806, 1,1-Diethoxynonane #, n-Nonanal diethyl acetal, 1,1-Diethoxy-n-nonane, Nonyl Aldehyde Diethyl Acetal, SCHEMBL3506094, DTXCID8041797, AKOS015838756, DB-311326, CS-0453520, N0956, NS00022358, Q63399286, 259-360-4 |
|---|---|
| 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 | CCCCCCCCCOCC)))OCC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-diethoxynonane |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJMSGTVQHHFVLK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 11.0 |
| Synonyms | 1,1-diethoxynonane |
| Esol Class | Soluble |
| Functional Groups | COC(C)OC |
| Compound Name | Nonane, 1,1-diethoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 216.36 |
| 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 |
| Esol | -3.4731629999999996 |
| Inchi | InChI=1S/C13H28O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h13H,4-12H2,1-3H3 |
| Smiles | CCCCCCCCC(OCC)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698267