Summary

IMPPAT Phytochemical identifier: IMPHY017521

Phytochemical name: Methyl 4-vinylbenzoate

Synonymous chemical names:
methyl p-vinylbenzoate

External chemical identifiers:
CID:583124, ZINC:ZINC000002566124, SureChEMBL:SCHEMBL181754, MolPort-003-938-017

---

Chemical structure information

SMILES:
COC(=O)c1ccc(cc1)C=C

InChI:
InChI=1S/C10H10O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h3-7H,1H2,2H3

InChIKey:
NUMHUJZXKZKUBN-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6))C=C

Functional groups:
cC(=O)OC, cC=C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.034

---

Chemical structure download