Methyl 4-ethenylbenzoate
PubChem CID: 583124
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| Compound Synonyms | Methyl 4-vinylbenzoate, 1076-96-6, methyl 4-ethenylbenzoate, Benzoic acid, 4-ethenyl-, methyl ester, Methyl p-vinylbenzoate, Methyl-4-vinylbenzoate, MFCD00017218, Benzoic acid, p-vinyl-, methyl ester, SCHEMBL181754, Methyl 4-vinylbenzoate, 97%, SCHEMBL13123692, DTXSID30342586, 4-Ethenyl-benzoic acid methyl ester, AKOS015894305, CS-W008542, DS-2786, HY-W008542, SY104735, DB-040777, EN300-220234, 627-153-1 |
|---|---|
| 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 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | COC=O)cccccc6))C=C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-ethenylbenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NUMHUJZXKZKUBN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methyl p-vinylbenzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cC=C |
| Compound Name | Methyl 4-ethenylbenzoate |
| Exact Mass | 162.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 162.18 |
| 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/C10H10O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h3-7H,1H2,2H3 |
| Smiles | COC(=O)C1=CC=C(C=C1)C=C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1331141