Summary

IMPPAT Phytochemical identifier: IMPHY016719

Phytochemical name: 3-(4-Methylcyclohex-3-en-1-yl)butanal

Synonymous chemical names:
limonene aldehyde

External chemical identifiers:
CID:110923, ChEBI:171824, SureChEMBL:SCHEMBL229476

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Chemical structure information

SMILES:
O=CCC(C1CCC(=CC1)C)C

InChI:
InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3

InChIKey:
VJYFMQREUJXCQV-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCC=CC6))C)))))C

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

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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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 2.569

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Chemical structure download