Summary

IMPPAT Phytochemical identifier: IMPHY017611

Phytochemical name: Myrtenyl hexanoate

Synonymous chemical names:
myrtenyl hexanoate

External chemical identifiers:
CID:6428970

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Chemical structure information

SMILES:
CCCCCC(=O)OCC1=CCC2CC1C2(C)C

InChI:
InChI=1S/C16H26O2/c1-4-5-6-7-15(17)18-11-12-8-9-13-10-14(12)16(13,2)3/h8,13-14H,4-7,9-11H2,1-3H3

InChIKey:
TWSZIXSQUCWBEC-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCC=CCCCC6C4C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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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: Pinane monoterpenoids

NP-Likeness score: 1.456

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Chemical structure download