Summary

IMPPAT Phytochemical identifier: IMPHY015433

Phytochemical name: 6-Methoxythymol isobutyrate

Synonymous chemical names:
6-methoxythymol isobutyrate

External chemical identifiers:
CID:6429036

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Chemical structure information

SMILES:
CCCC(=O)Oc1c(ccc(c1OC)C)C(C)C

InChI:
InChI=1S/C15H22O3/c1-6-7-13(16)18-15-12(10(2)3)9-8-11(4)14(15)17-5/h8-10H,6-7H2,1-5H3

InChIKey:
OVEFHMXINPFAGU-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)Occcccc6OC)))C))))CC)C

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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: 0.241

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Chemical structure download