Ethyl isopropyl ether
PubChem CID: 12256
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| Compound Synonyms | ETHYL ISOPROPYL ETHER, 2-Ethoxypropane, 625-54-7, Propane, 2-ethoxy-, Ether, ethyl isopropyl, Isopropyl ethyl ether, EINECS 210-900-7, BRN 1730945, (CH3)2CHOC2H5, DTXSID5060805, Methylather, MFCD00043532, Ethyl iso-propyl ether, 68FC4UEX7L, DTXCID7043372, E0416, NS00022548, D90509, Q24764257, 210-900-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCOCC)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 25.1 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethoxypropane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSJVWZAETSBXKU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.546 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.162 |
| Synonyms | 2-ethoxypropane |
| Esol Class | Very soluble |
| Functional Groups | COC |
| Compound Name | Ethyl isopropyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 88.0888 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0888 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 88.15 |
| 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 | -0.81523 |
| Inchi | InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3 |
| Smiles | CCOC(C)C |
| Nring | 0.0 |
| 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 Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogon (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20518303