Butane, 1-methoxy-3-methyl-
PubChem CID: 136445
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| Compound Synonyms | 1-Methoxy-3-methylbutane, Butane, 1-methoxy-3-methyl-, 626-91-5, METHYL ISOAMYL ETHER, Ether, isopentyl methyl, 1-Methoxy-isopentane, methyl isopentyl ether, Isopentyl methyl ether, 4-Methoxy-2-methylbutane, Methyl 3-methylbutyl ether, 1-Methoxy-3-methyl Butane, SCHEMBL57483, 1-Methoxy-3-methylbutane #, (CH3)2CHCH2CH2OCH3, SCHEMBL13389168, DTXSID00211654, ZQAYBCWERYRAMF-UHFFFAOYSA-N, Q63396563 |
|---|---|
| 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 | COCCCC)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 33.2 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-3-methylbutane |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14O |
| Inchi Key | ZQAYBCWERYRAMF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methoxy-3-methyl butene |
| Esol Class | Very soluble |
| Functional Groups | COC |
| Compound Name | Butane, 1-methoxy-3-methyl- |
| Exact Mass | 102.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 102.17 |
| 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/C6H14O/c1-6(2)4-5-7-3/h6H,4-5H2,1-3H3 |
| Smiles | CC(C)CCOC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bergenia Purpurascens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689 - 2. Outgoing r'ship
FOUND_INto/from Bergenia Stracheyi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689