Summary

IMPPAT Phytochemical identifier: IMPHY016871

Phytochemical name: Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl-

Synonymous chemical names:
verbenyl ethyl ether

External chemical identifiers:
CID:567757, SureChEMBL:SCHEMBL16634291

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Chemical structure information

SMILES:
CCOC1C=C(C)C2CC1C2(C)C

InChI:
InChI=1S/C12H20O/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h6,9-11H,5,7H2,1-4H3

InChIKey:
LQQWUEVOGQWTBB-UHFFFAOYSA-N

DeepSMILES:
CCOCC=CC)CCC6C4C)C

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

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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: 2.307

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Chemical structure download