Heptane, 1,1-diethoxy-
PubChem CID: 69644
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| Compound Synonyms | 1,1-Diethoxyheptane, Heptanal-diethylacetal, 688-82-4, Heptane, 1,1-diethoxy-, Heptanal, diethyl acetal, heptanal diethyl acetal, EINECS 211-707-0, DTXSID9060996, n-Heptanal diethyl acetal, Heptaldehyde diethyl acetal, enanthaldehyde diethyl acetal, SCHEMBL113618, DTXCID4046234, MFCD00672775, AKOS006243256, DB-326444, NS00012514, Q63395220, 211-707-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCCCCOCC)))OCC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-diethoxyheptane |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H24O2 |
| Inchi Key | UGOCNHASEZIJFQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | heptanal diethylacetal |
| Esol Class | Soluble |
| Functional Groups | COC(C)OC |
| Compound Name | Heptane, 1,1-diethoxy- |
| Exact Mass | 188.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 188.31 |
| 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/C11H24O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h11H,4-10H2,1-3H3 |
| Smiles | CCCCCCC(OCC)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455