Summary

IMPPAT Phytochemical identifier: IMPHY015449

Phytochemical name: 8(9)-Dehydrothymol isobutyrate

Synonymous chemical names:
8,9-dehydrothymol isobutyrate

External chemical identifiers:
CID:527421

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Chemical structure information

SMILES:
O=C(C(C)C)Oc1cc(ccc1C)C(=C)C

InChI:
InChI=1S/C14H18O2/c1-9(2)12-7-6-11(5)13(8-12)16-14(15)10(3)4/h6-8,10H,1H2,2-5H3

InChIKey:
KICUJBIVPALHON-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C))Occcccc6C))))C=C)C

Functional groups:
cC(=C)C, 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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: 0.143

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Chemical structure download