Isoamyl benzyl ether
PubChem CID: 31227
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| Compound Synonyms | Benzyl isoamyl ether, 122-73-6, Isoamyl benzyl ether, Benzyl isopentyl ether, Benzene, [(3-methylbutoxy)methyl]-, ETHER, BENZYL ISOPENTYL, Benzene, ((3-methylbutoxy)methyl)-, 3-methylbutoxymethylbenzene, Benzyl 3-methylbutyl ether, NSC 9294, EINECS 204-570-3, BRN 2251737, DTXSID7047439, AI3-00750, NSC-9294, I8034PF326, ((Isopentyloxy)methyl)benzene, DTXCID5027439, 3-06-00-01457 (Beilstein Handbook Reference), gardenia oxide, Benzylisoamylether, Isoamylbenzylather, UNII-I8034PF326, MFCD00048371, iso-Amyl benzyl ether, (isopentyloxymethyl)benzene, SCHEMBL155702, (3-methyl-butoxymethyl)-benzene, CHEMBL3187882, WLN: 1Y1&2O1R, [(Isopentyloxy)methyl]benzene #, NSC9294, Tox21_303630, AKOS025294199, NCGC00256909-01, CAS-122-73-6, DB-041683, I0084, NS00012004, D91076, Q27280554, 204-570-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCOCcccccc6))))))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutoxymethylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | RXXCIBALSKQCAE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | benzyl isopentyl ether |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | Isoamyl benzyl ether |
| Exact Mass | 178.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 178.27 |
| 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/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
| Smiles | CC(C)CCOCC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644084