Summary

IMPPAT Phytochemical identifier: IMPHY017625

Phytochemical name: 4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl isobutyrate

Synonymous chemical names:
4-hydroxy-2-isopropenyl-5-methylhex-5-enyl isobutyrate

External chemical identifiers:
CID:6429159

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Chemical structure information

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

InChI:
InChI=1S/C14H24O3/c1-9(2)12(7-13(15)10(3)4)8-17-14(16)11(5)6/h11-13,15H,1,3,7-8H2,2,4-6H3

InChIKey:
JRPNUBRUVFUHGJ-UHFFFAOYSA-N

DeepSMILES:
CC=C)CCCC=C)C))O)))COC=O)CC)C

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Irregular monoterpenoids

NP-Likeness score: 1.592

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Chemical structure download