4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone
PubChem CID: 6443357
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| Compound Synonyms | CHEMBL4175813, 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone is a member of the class of compounds known as phenol ethers. Phenol ethers are aromatic compounds containing an ether group substituted with a benzene ring. 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone can be found in sweet orange, which makes 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-hydroxyimino-1-[4-(3-methylbut-2-enoxy)phenyl]ethanone |
| Prediction Hob | 1.0 |
| Class | Phenol ethers |
| Xlogp | 3.5 |
| Superclass | Benzenoids |
| Molecular Formula | C13H15NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIKOBVULVNJCCO-NTEUORMPSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -4.085 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.474 |
| Compound Name | 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 233.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 233.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.447631870588235 |
| Inchi | InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(4-6-12)13(15)9-14-16/h3-7,9,16H,8H2,1-2H3/b14-9+ |
| Smiles | CC(=CCOC1=CC=C(C=C1)C(=O)/C=N/O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Phenol ethers |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all