Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003408

Phytochemical name: 3,4-Dimethyl-3-cyclohexenylmethanal

Synonymous chemical names:
3,4-Dimethyl-3-cyclohexenylmethanal, 3,4-dimethyl-cyclohexen-l-carboxaldehyde

External chemical identifiers:
CID:CID_537551, SureChEMBL:SCHEMBL6905356, MolPort-019-922-772

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Chemical structure information

SMILES:
O=CC1CCC(=C(C1)C)C

InChI:
InChI=1S/C9H14O/c1-7-3-4-9(6-10)5-8(7)2/h6,9H,3-5H2,1-2H3

InChIKey:
NOJNKSAQZMVMFF-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC=CC6)C))C

Functional groups:
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: Organic oxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 1.31

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Chemical structure download