Summary

IMPPAT Phytochemical identifier: IMPHY005393

Phytochemical name: 2-(3-Acetyl-2,2-dimethylcyclobutyl)acetaldehyde

Synonymous chemical names:
pinonaldehyde

External chemical identifiers:
CID:17616, SureChEMBL:SCHEMBL14844084

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Chemical structure information

SMILES:
O=CCC1CC(C1(C)C)C(=O)C

InChI:
InChI=1S/C10H16O2/c1-7(12)9-6-8(4-5-11)10(9,2)3/h5,8-9H,4,6H2,1-3H3

InChIKey:
GCHDWVBHKDJOKU-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC4C)C))C=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC1

Scaffold Graph/Node level:
C1CCC1

Scaffold Graph level:
C1CCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Carane monoterpenoids

NP-Likeness score: 2.185

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Chemical structure download