Methyl 4-(3-methoxy-3-oxoprop-1-en-1-yl)benzoate
PubChem CID: 5375161
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| Compound Synonyms | 20883-94-7, Methyl 4-(3-methoxy-3-oxoprop-1-en-1-yl)benzoate, (E)-methyl 4-(3-methoxy-3-oxoprop-1-enyl)benzoate, 52148-89-7, Methyl (E)-4-(3-methoxy-3-oxoprop-1-en-1-yl)benzoate, methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate, DTXSID10418753, Methyl 4-(3-methoxy-3-oxoprop-1-enyl)benzoate, Benzoic acid, 4-(3-methoxy-3-oxo-1-propen-1-yl)-, methyl ester, starbld0021905, SCHEMBL1133144, SCHEMBL11332365, DTXCID60369600, OHHRWWCYKPUJOW-VMPITWQZSA-N, AKOS008392074, DB-299984, CS-0120771, Z24610811, Methyl 4-[(1E)-3-methoxy-3-oxo-1-propenyl]benzoate #, Benzoic acid, 4-(3-methoxy-3-oxo-1-propenyl)-, methyl ester, METHYL 4-[(1E)-3-METHOXY-3-OXOPROP-1-EN-1-YL]BENZOATE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COC=O)/C=C/cccccc6))C=O)OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | OHHRWWCYKPUJOW-VMPITWQZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (e)-methyl 4-(3-methoxy-3-oxoprop-1-enyl)benzoate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC, cC(=O)OC |
| Compound Name | Methyl 4-(3-methoxy-3-oxoprop-1-en-1-yl)benzoate |
| Exact Mass | 220.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.22 |
| 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/C12H12O4/c1-15-11(13)8-5-9-3-6-10(7-4-9)12(14)16-2/h3-8H,1-2H3/b8-5+ |
| Smiles | COC(=O)/C=C/C1=CC=C(C=C1)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965