Summary

IMPPAT Phytochemical identifier: IMPHY016981

Phytochemical name: Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde

Synonymous chemical names:
bicyclo[3,1,1]hept-2-ene-2-carboxaldehyde

External chemical identifiers:
CID:11217254, SureChEMBL:SCHEMBL6036395

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Chemical structure information

SMILES:
O=CC1=CCC2CC1C2

InChI:
InChI=1S/C8H10O/c9-5-7-2-1-6-3-8(7)4-6/h2,5-6,8H,1,3-4H2

InChIKey:
PWVXOZMACNWSII-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCCC6C4

Functional groups:
CC=C(C)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: Organic oxygen compounds

ClassyFire Class: Organic oxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Pinane monoterpenoids

NP-Likeness score: 1.727

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Chemical structure download