Summary

IMPPAT Phytochemical identifier: IMPHY015159

Phytochemical name: 1,3,4-Trimethyl-3-cyclohexen-1-carboxaldehyde

Synonymous chemical names:
1,3,4-trimethyl-3-cyclohexen-1-carboxaldehyde

External chemical identifiers:
CID:38621, ChEBI:171938, SureChEMBL:SCHEMBL14570383, MolPort-001-793-612

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Chemical structure information

SMILES:
O=CC1(C)CCC(=C(C1)C)C

InChI:
InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3

InChIKey:
HPPUQZZCHCEJEW-UHFFFAOYSA-N

DeepSMILES:
O=CCC)CCC=CC6)C))C

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

ClassyFire Class: Organic oxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: 2.615

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Chemical structure download