Propanoic acid, 2-[4-(1-buten-3-yl)phenyl]-, methyl ester
PubChem CID: 594413
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| Compound Synonyms | SCGOAOVPDOFCGG-UHFFFAOYSA-N, Propanoic acid, 2-[4-(1-buten-3-yl)phenyl]-, methyl ester, Methyl 2-[4-(1-methyl-2-propenyl)phenyl]propanoate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COC=O)Ccccccc6))CC=C))C))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(4-but-3-en-2-ylphenyl)propanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SCGOAOVPDOFCGG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-[4-(1-buten-3-yl)phenyl]-,methyl ester propanoic acid |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | Propanoic acid, 2-[4-(1-buten-3-yl)phenyl]-, methyl ester |
| Exact Mass | 218.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H18O2/c1-5-10(2)12-6-8-13(9-7-12)11(3)14(15)16-4/h5-11H,1H2,2-4H3 |
| Smiles | CC(C=C)C1=CC=C(C=C1)C(C)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965