3-(1-Ethoxyethoxy)-1-butanol
PubChem CID: 552108
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| Compound Synonyms | 3-(1-Ethoxyethoxy)-1-butanol, 82614-87-7, DTXSID30338944, SCHEMBL9483262, DTXCID60290026, KLNWFGIJLHRAIC-UHFFFAOYSA-N, 3-(1-Ethoxy-ethoxy)-butan-1-ol, 3-(1-Ethoxyethoxy)-1-butanol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | OCCCOCOCC)))C)))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 85.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1-ethoxyethoxy)butan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O3 |
| Inchi Key | KLNWFGIJLHRAIC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-(1-ethoxy-ethoxy)-butan-1-ol |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)OC |
| Compound Name | 3-(1-Ethoxyethoxy)-1-butanol |
| Exact Mass | 162.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 162.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H18O3/c1-4-10-8(3)11-7(2)5-6-9/h7-9H,4-6H2,1-3H3 |
| Smiles | CCOC(C)OC(C)CCO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895199