Summary

IMPPAT Phytochemical identifier: IMPHY010899

Phytochemical name: Thymol isobutyrate

Synonymous chemical names:
thymol isobutyrate, thymyl isobutyrate

External chemical identifiers:
CID:228738, ZINC:ZINC000001583987, SureChEMBL:SCHEMBL14947268

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Chemical structure information

SMILES:
Cc1ccc(c(c1)OC(=O)C(C)C)C(C)C

InChI:
InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3

InChIKey:
HTPVUEJWIFHSCK-UHFFFAOYSA-N

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

Functional groups:
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: -0.188

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Chemical structure download