1,1-Diethoxy-2-methylbutane
PubChem CID: 568501
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| Compound Synonyms | 1,1-Diethoxy-2-methylbutane, 3658-94-4, Butane, 1,1-diethoxy-2-methyl-, Butyraldehyde, 2-methyl-, diethyl acetal, DTXSID001019579, SCHEMBL10839192, DTXCID801477531, 2-methyl butyraldehyde diethyl acetal, AKOS037645237, AS-58982, NS00124273, D93065 |
|---|---|
| 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 | CCOCCCC))C))OCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 77.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-diethoxy-2-methylbutane |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H20O2 |
| Inchi Key | PAPSQZAQCBGYCJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1,1-diethoxy-2-methyl-butan |
| Esol Class | Soluble |
| Functional Groups | COC(C)OC |
| Compound Name | 1,1-Diethoxy-2-methylbutane |
| Exact Mass | 160.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 160.25 |
| 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/C9H20O2/c1-5-8(4)9(10-6-2)11-7-3/h8-9H,5-7H2,1-4H3 |
| Smiles | CCC(C)C(OCC)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697965