Summary

IMPPAT Phytochemical identifier: IMPHY016718

Phytochemical name: 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl pivalate

Synonymous chemical names:
limonen-6-ol, limonen-6-ol pivalate, limonen-6-ol, pivalate

External chemical identifiers:
CID:545235

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Chemical structure information

SMILES:
CC1=CCC(CC1OC(=O)C(C)(C)C)C(=C)C

InChI:
InChI=1S/C15H24O2/c1-10(2)12-8-7-11(3)13(9-12)17-14(16)15(4,5)6/h7,12-13H,1,8-9H2,2-6H3

InChIKey:
DWANKGPRCZFGFO-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6OC=O)CC)C)C))))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 1.889

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Chemical structure download