Summary

IMPPAT Phytochemical identifier: IMPHY017944

Phytochemical name: (E)-5-hydroxy-2-isopropenyl-5-methyl-hex-3-enyl isobutyrate

Synonymous chemical names:
(e)-5-hydroxy-2-isopropenyl-5-methyl-hex-3-enyl isobutyrate

Chemical structure information

SMILES:
CC(=C)C(/C=C/C(O)(C)C)COC(=O)C(C)C

InChI:
InChI=1S/C14H24O3/c1-10(2)12(7-8-14(5,6)16)9-17-13(15)11(3)4/h7-8,11-12,16H,1,9H2,2-6H3/b8-7+

InChIKey:
RGOXNJSZBDJLHQ-BQYQJAHWSA-N

DeepSMILES:
CC=C)C/C=C/CO)C)C))))COC=O)CC)C

Functional groups:
C/C=C/C, C=C(C)C, CO, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 1.989

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Chemical structure download