Summary

IMPPAT Phytochemical identifier: IMPHY017142

Phytochemical name: (e)-4-(3,4-Dimethoxyphenyl)but-3-en-1-yl acetate

Synonymous chemical names:
trans-4-(3,4-dimethoxyphenyl)but-3-en-l-yl acetate

External chemical identifiers:
CID:15790737, SureChEMBL:SCHEMBL4082967

---

Chemical structure information

SMILES:
COc1cc(/C=C/CCOC(=O)C)ccc1OC

InChI:
InChI=1S/C14H18O4/c1-11(15)18-9-5-4-6-12-7-8-13(16-2)14(10-12)17-3/h4,6-8,10H,5,9H2,1-3H3/b6-4+

InChIKey:
LTWAPTPDRUNVGD-GQCTYLIASA-N

DeepSMILES:
COccc/C=C/CCOC=O)C)))))))ccc6OC

Functional groups:
COC(C)=O, c/C=C/C, cOC

---

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: Methoxybenzenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.814

---

Chemical structure download