Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001626

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

Synonymous chemical names:
4-hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate,epimer, 4-hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate

External chemical identifiers:
CID:CID_6429158

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Chemical structure information

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

InChI:
InChI=1S/C12H20O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11-12,14H,1,3,6-7H2,2,4-5H3

InChIKey:
WZDDZSJLPOFSIZ-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCC=C)C))CCC=C)C))O

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

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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: 1.864

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Chemical structure download