Summary

IMPPAT Phytochemical identifier: IMPHY015224

Phytochemical name: Propanoic acid, 2-[4-(1-buten-3-yl)phenyl]-, methyl ester

Synonymous chemical names:
2-[4-(1-buten-3-yl)phenyl]-,methyl ester propanoic acid

External chemical identifiers:
CID:594413

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Chemical structure information

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

InChI:
InChI=1S/C14H18O2/c1-5-10(2)12-6-8-13(9-7-12)11(3)14(15)16-4/h5-11H,1H2,2-4H3

InChIKey:
SCGOAOVPDOFCGG-UHFFFAOYSA-N

DeepSMILES:
COC=O)Ccccccc6))CC=C))C))))))C

Functional groups:
C=CC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 0.416

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Chemical structure download