Summary

IMPPAT Phytochemical identifier: IMPHY017090

Phytochemical name: Pseudoisoeugenol 2-methylbutanoate

Synonymous chemical names:
(e)-pseudoisoeugenyl 2-methylbutyrate

External chemical identifiers:
CID:14056365, SureChEMBL:SCHEMBL6684568

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Chemical structure information

SMILES:
C/C=C/c1cc(OC)ccc1OC(=O)C(CC)C

InChI:
InChI=1S/C15H20O3/c1-5-7-12-10-13(17-4)8-9-14(12)18-15(16)11(3)6-2/h5,7-11H,6H2,1-4H3/b7-5+

InChIKey:
YARRWVYKHJNVHX-FNORWQNLSA-N

DeepSMILES:
C/C=C/cccOC))ccc6OC=O)CCC))C

Functional groups:
c/C=C/C, cOC, 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: Benzenoids

ClassyFire Class: Phenol esters

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 0.407

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Chemical structure download