4-Allyl-2-methoxyphenyl isobutyrate
PubChem CID: 3019983
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| Compound Synonyms | 4-Allyl-2-methoxyphenyl isobutyrate, 84604-53-5, eugenyl isobutyrate, EINECS 283-334-1, eugenol isobutyrate, CM6ZE5VQ4B, SCHEMBL19900387, DTXSID70233585, HWQRDSDZKQARQB-UHFFFAOYSA-N, NS00038570, Q65225845, 2-Methoxy-4-(2-propen-1-yl)phenyl 2-methylpropanoate, Propanoic acid, 2-methyl-, 2-methoxy-4-(2-propen-1-yl)phenyl ester |
|---|---|
| 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)CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 260.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-methoxy-4-prop-2-enylphenyl) 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HWQRDSDZKQARQB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | eugenol isobutyrate |
| Esol Class | Soluble |
| Functional Groups | C=CC, cOC, cOC(C)=O |
| Compound Name | 4-Allyl-2-methoxyphenyl isobutyrate |
| Exact Mass | 234.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.29 |
| 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/C14H18O3/c1-5-6-11-7-8-12(13(9-11)16-4)17-14(15)10(2)3/h5,7-10H,1,6H2,2-4H3 |
| Smiles | CC(C)C(=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 |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Bidens Pilosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700039