Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018164

Phytochemical name: 3-Cyclohexene-1-carboxaldehyde, 2,2,4-trimethyl-

Synonymous chemical names:
3-Cyclohexene-1-carboxaldehyde, 2,2,4-trimethyl-

External chemical identifiers:
CID:CID_102680, FDASRS:76F73P1ELR

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Chemical structure information

SMILES:
O=CC1CCC(=CC1(C)C)C

InChI:
InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h6-7,9H,4-5H2,1-3H3

InChIKey:
FDSNFOIVNIUNDP-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC=CC6C)C)))C

Functional groups:
CC=O, CC=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: 2.264

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Chemical structure download