Butanoic acid, 3-methyl-, 2-methoxy-4-(1-propenyl)phenyl ester, (E)-
PubChem CID: 6428969
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| Compound Synonyms | 60958-23-8, (E)-2-Methoxy-4-(1-propenyl)phenyl isovalerate, Isoeugenyl isovalerate, 35E7JVG2G5, EINECS 262-537-9, [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate, UNII-35E7JVG2G5, Butanoic acid, 3-methyl-, 2-methoxy-4-(1-propenyl)phenyl ester, (E)-, (2-Methoxy-4-((E)-prop-1-enyl)phenyl) 3-methylbutanoate, DTXSID301019792, 61114-23-6, SCHEMBL23318135, DTXCID101477685, DB-215125, NS00054656 |
|---|---|
| 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/C=C/cccccc6)OC)))OC=O)CCC)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JNVPTYXMIALTSY-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | isoeugenyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, cOC, cOC(C)=O |
| Compound Name | Butanoic acid, 3-methyl-, 2-methoxy-4-(1-propenyl)phenyl ester, (E)- |
| 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 | 1.0 |
| 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/h5-8,10-11H,9H2,1-4H3/b6-5+ |
| Smiles | C/C=C/C1=CC(=C(C=C1)OC(=O)CC(C)C)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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