Heptane, 1,1'-oxybis-
PubChem CID: 12392
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| Compound Synonyms | HEPTYL ETHER, 629-64-1, Diheptyl ether, n-Heptyl Ether, Ether, diheptyl, Di-n-heptyl ether, Heptane, 1,1'-oxybis-, 1-heptoxyheptane, Ether, di-n-heptyl-, 1-(Heptyloxy)heptane, NSC 97274, EINECS 211-100-0, Ether, di-n-heptyl, BRN 1742678, N-HEPTYLETHER, GK56DJW45C, DTXSID8060878, 4-01-00-01733 (Beilstein Handbook Reference), NSC-97274, 1,1'-Oxybisheptane, MFCD00015288, Heptane,1'-oxybis-, Bis(1-heptyl) ether, 1-(heptyloxy)-heptane, 1,1'-Oxybis[heptane], UNII-GK56DJW45C, SCHEMBL93264, DTXCID7043580, NSC97274, AKOS024333999, DB-254907, H0364, NS00022584, D90847 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCCCCOCCCCCCC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 89.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-heptoxyheptane |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H30O |
| Inchi Key | UJEGHEMJVNQWOJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 1,1’-oxybis heptane |
| Esol Class | Moderately soluble |
| Functional Groups | COC |
| Compound Name | Heptane, 1,1'-oxybis- |
| Exact Mass | 214.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 214.39 |
| 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/C14H30O/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3 |
| Smiles | CCCCCCCOCCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Alternanthera Sessilis (Plant) Rel Props:Reference:https://doi.org/10.7324/japs.2016.601222