Summary

IMPPAT Phytochemical identifier: IMPHY016673

Phytochemical name: 2-Methoxyphenyl hexanoate

Synonymous chemical names:
guaiacyl n-caproate

External chemical identifiers:
CID:220701, ZINC:ZINC000001672852, SureChEMBL:SCHEMBL4090350, MolPort-002-827-227

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Chemical structure information

SMILES:
CCCCCC(=O)Oc1ccccc1OC

InChI:
InChI=1S/C13H18O3/c1-3-4-5-10-13(14)16-12-9-7-6-8-11(12)15-2/h6-9H,3-5,10H2,1-2H3

InChIKey:
QERSHYZMPGXOIY-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)Occcccc6OC

Functional groups:
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-Likeness score: -0.009

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Chemical structure download