Summary

IMPPAT Phytochemical identifier: IMPHY015318

Phytochemical name: Benzene, 4-ethenyl-1,2-dimethyl-

Synonymous chemical names:
3-4-dimethylstyrene

External chemical identifiers:
CID:33937, ChEBI:143854, ZINC:ZINC000002012278, SureChEMBL:SCHEMBL293173, MolPort-021-451-968

---

Chemical structure information

SMILES:
C=Cc1ccc(c(c1)C)C

InChI:
InChI=1S/C10H12/c1-4-10-6-5-8(2)9(3)7-10/h4-7H,1H2,2-3H3

InChIKey:
PMZXJPLGCUVUDN-UHFFFAOYSA-N

DeepSMILES:
C=Ccccccc6)C))C

Functional groups:
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: Styrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.297

---

Chemical structure download