Vanillyl ethyl ether
PubChem CID: 61586
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| Compound Synonyms | 4-(Ethoxymethyl)-2-methoxyphenol, 13184-86-6, Vanillyl ethyl ether, Phenol, 4-(ethoxymethyl)-2-methoxy-, Ethyl vanillyl ether, Ethyl 4-hydroxy-3-methoxybenzyl ether, alpha-Ethoxy-2-methoxy-P-cresol, UNII-1423UFT5P6, 1423UFT5P6, 4-(ethoxymethyl)-2-methoxy-phenol, P-Cresol, alpha-ethoxy-2-methoxy-, EINECS 236-136-4, MFCD06409999, DTXSID3074783, FEMA NO. 3815, VANILLYL ETHYL ETHER [FHFI], 4-(Ethoxymethyl)-2-methoxyphenol, 9CI, .ALPHA.-ETHOXY-2-METHOXY-P-CRESOL, 4-HYDROXY-3-METHOXYBENZYL ETHYL ETHER, P-CRESOL, .ALPHA.-ETHOXY-2-METHOXY-, SCHEMBL118289, DTXCID5034068, CHEBI:179570, AKOS006293103, AS-19910, SY055274, CS-0151428, E1028, NS00021600, D81914, Vanillyl ethyl ether, natural (US), >=98%, FG, Q27251558 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCOCcccccc6)OC)))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenols |
| Description | Food additive listed in the EAFUS Food Additive Database (Jan 2001) |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(ethoxymethyl)-2-methoxyphenol |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.9 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KOCVACNWDMSLBM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-(Ethoxymethyl)-2-methoxy-phenol, 4-(Ethoxymethyl)-2-methoxyphenol, 9CI, alpha-Ethoxy-2-methoxy-P-cresol, Ethyl 4-hydroxy-3-methoxybenzyl ether, Ethyl vanillyl ether, P-Cresol, alpha-ethoxy-2-methoxy-, Phenol, 4-(ethoxymethyl)-2-methoxy-, Vanillyl ethyl ether, 4-(Ethoxymethyl)-2-methoxyphenol, 9ci, vanillyl ethyl ether |
| Esol Class | Very soluble |
| Functional Groups | COC, cO, cOC |
| Compound Name | Vanillyl ethyl ether |
| Kingdom | Organic compounds |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3 |
| Smiles | CCOCC1=CC(=C(C=C1)O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
- 1. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095