3-Methyl-5-heptanone oxime
PubChem CID: 90787
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| Compound Synonyms | 5-Methylheptan-3-one oxime, Stemone, 3-Heptanone, 5-methyl-, oxime, 3-Methyl-5-heptanone oxime, Ethyl 2-methylbutyl ketoxime, 5-Methyl-3-heptanone oxime, Ethyl 2-methylbutyl ketoxine, 22457-23-4, EINECS 245-010-8, XHN6C9A7U3, NSC 166310, BRN 1923529, NSC-166310, UNII-XHN6C9A7U3, 5-methyl-heptan-3-one oxime, DTXSID9051874, N-(5-Methyl-3-heptanylidene)hydroxylamine, DB-045927, NS00012900, NS00100374 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCC=NO))CC))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Oximes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-(5-methylheptan-3-ylidene)hydroxylamine |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H17NO |
| Inchi Key | CBVWMGCJNPPAAR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | stemone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=NO |
| Compound Name | 3-Methyl-5-heptanone oxime |
| Exact Mass | 143.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 143.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 143.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H17NO/c1-4-7(3)6-8(5-2)9-10/h7,10H,4-6H2,1-3H3 |
| Smiles | CCC(C)CC(=NO)CC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643573 - 2. Outgoing r'ship
FOUND_INto/from Trianthema Portulacastrum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1205523