Summary

IMPPAT Phytochemical identifier: IMPHY005960

Phytochemical name: Thymyl formate

Synonymous chemical names:
thymol formate

External chemical identifiers:
CID:56597779, FDASRS:7ZJP3FVN4I, SureChEMBL:SCHEMBL19919396

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Chemical structure information

SMILES:
O=COc1cc(C)ccc1C(C)C

InChI:
InChI=1S/C11H14O2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h4-8H,1-3H3

InChIKey:
IWAIRWGSZFYSES-UHFFFAOYSA-N

DeepSMILES:
O=COcccC)ccc6CC)C

Functional groups:
cOC=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: 0.154

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Chemical structure download