Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018240

Phytochemical name: 4-(2-Methylcyclohexen-1-yl)but-2-enal

Synonymous chemical names:
4-(2-Methylcyclohexen-1-yl)but-2-enal

External chemical identifiers:
CID:CID_565364

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Chemical structure information

SMILES:
O=CC=CCC1=C(C)CCCC1

InChI:
InChI=1S/C11H16O/c1-10-6-2-3-7-11(10)8-4-5-9-12/h4-5,9H,2-3,6-8H2,1H3

InChIKey:
LBYIRHZOBVXZRJ-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCC=CC)CCCC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 1.771

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Chemical structure download