Summary

IMPPAT Phytochemical identifier: IMPHY017807

Phytochemical name: (6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl 2-methylbutanoate

Synonymous chemical names:
myrtenyl 2-methyl butyrate

External chemical identifiers:
CID:90424408, SureChEMBL:SCHEMBL16057055

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Chemical structure information

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

InChI:
InChI=1S/C15H24O2/c1-5-10(2)14(16)17-9-11-6-7-12-8-13(11)15(12,3)4/h6,10,12-13H,5,7-9H2,1-4H3

InChIKey:
NMVOOLZURJHGKQ-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCC=CCCCC6C4C)C)))))))))))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: 1.719

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Chemical structure download