Di-iso-amyl ether
PubChem CID: 10989
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| Compound Synonyms | Diisopentyl ether, Diisoamyl ether, Isoamyl ether, 544-01-4, Isopentyl ether, DI-ISO-AMYL ETHER, Isoamyl oxide, Butane, 1,1'-oxybis[3-methyl-, Di-3-methylbutyl ether, 3-methyl-1-(3-methylbutoxy)butane, 1,1'-Oxybis(3-methylbutane), 1,1'-Oxylbis(3-methylbutane), HSDB 2773, Butane, 1,1'-oxybis(3-methyl-, NSC 9281, EINECS 208-857-4, DTXSID8052198, UNII-5X9P91566R, AI3-02268, Butane, 1,1'-oxylbis(3-methyl-, NSC-9281, ISOAMYL ETHER [MI], DTXCID3030769, DI-ISO-AMYL ETHER [HSDB], EC 208-857-4, 5X9P91566R, i-pentylether, di-isoamyl ether, di-isopentyl ether, Di3methylbutyl ether, MFCD00008947, Isoamyl ether, 99%, di(3-methylbutyl) ether, 1,1'Oxybis(3methylbutane), SCHEMBL42956, 1,1'Oxylbis(3methylbutane), Butane, 1,1'oxybis(3methyl, Butane,1'-oxybis[3-methyl-, 1-(Isopentyloxy)-3-methylbutane, NSC9281, CHEBI:183294, 1-(Isopentyloxy)-3-methylbutane #, Tox21_303780, STL280333, AKOS009031402, NCGC00357071-01, CAS-544-01-4, LS-13910, DB-052564, I0086, NS00005010, Q22829647 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCOCCCC)C)))))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.9 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-1-(3-methylbutoxy)butane |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H22O |
| Inchi Key | AQZGPSLYZOOYQP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | isopentyl ether |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | Di-iso-amyl ether |
| Exact Mass | 158.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 158.28 |
| 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/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3 |
| Smiles | CC(C)CCOCCC(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385