Summary

IMPPAT Phytochemical identifier: IMPHY015774

Phytochemical name: Isothymol isobutyrate

Synonymous chemical names:
isothymol isobutyrate

External chemical identifiers:
CID:6429038

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Chemical structure information

SMILES:
O=C(C(C)C)Oc1ccc(cc1C(C)C)C

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

InChIKey:
PASNZDGKKJGHIH-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C))Occcccc6CC)C))))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: Benzenoids

ClassyFire Class: Phenol esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: -0.189

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Chemical structure download