Eugenol isovalerate
PubChem CID: 3085213
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| Compound Synonyms | Eugenyl isovalerate, Eugenol isovalerate, 61114-24-7, 4-Allyl-2-methoxyphenyl isovalerate, (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate, FBC808249X, EINECS 262-613-1, UNII-FBC808249X, FEMA NO. 4118, DTXSID80210004, EUGENYL ISOVALERATE [FHFI], Butanoic acid, 3-methyl-, 2-methoxy-4-(2-propenyl)phenyl ester, 2-methoxy-4-(prop-2-en-1-yl)phenyl 3-methylbutanoate, BUTANOIC ACID, 3-METHYL-, 2-METHOXY-4-(2-PROPEN-1-YL)PHENYL ESTER, SCHEMBL891511, DTXCID40132495, AKOS030571664, DB-218710, NS00022492, Q27277902, Z28076676 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccccc6)OC)))OC=O)CCC)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Phenol esters |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate |
| Class | Phenol esters |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PLUVLWUSXQCTNH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 4-Allyl-2-methoxyphenyl isovalerate, S-(3-Methylbutanoyl)-dihydrolipoamide, Eugenyl isovaleric acid, 2-Methoxy-4-(prop-2-en-1-yl)phenyl 3-methylbutanoic acid, eugenyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | C=CC, cOC, cOC(C)=O |
| Compound Name | Eugenol isovalerate |
| Kingdom | Organic compounds |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| 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/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3 |
| Smiles | CC(C)CC(=O)OC1=C(C=C(C=C1)CC=C)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenol esters |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712043 - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<359::aid-ffj660>3.0.co;2-g