Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011405

Phytochemical name: 1-Formyl-4-hydroxymethylcyclohexane

Synonymous chemical names:
4-(hydroxymethyl)- cyclohexanecarboxaldehyde

External chemical identifiers:
CID:CID_523023, SureChEMBL:SCHEMBL2920338, MolPort-004-765-923

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Chemical structure information

SMILES:
OCC1CCC(CC1)C=O

InChI:
InChI=1S/C8H14O2/c9-5-7-1-2-8(6-10)4-3-7/h5,7-8,10H,1-4,6H2

InChIKey:
ZMVNSYYBXALPII-UHFFFAOYSA-N

DeepSMILES:
OCCCCCCC6))C=O

Functional groups:
CO, CC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

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: Alcohols and polyols

NP-Likeness score: 1.174

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Chemical structure download