Summary

IMPPAT Phytochemical identifier: IMPHY009752

Phytochemical name: beta-Cyclocitral

Synonymous chemical names:
1-cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl or á-cyclocitral, beta-cyclocitral, cyclocitral b, cyclocitral, beta-, cyclocitral,β-, β- cymen-6-ol, β-cyclocitral, β-cyclocitral c

External chemical identifiers:
CID:9895, ChEMBL:CHEMBL1952257, ChEBI:53177, ZINC:ZINC000005766948, FDASRS:77Y0U2X29G, SureChEMBL:SCHEMBL309759, MolPort-001-794-308

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Chemical structure information

SMILES:
O=CC1=C(C)CCCC1(C)C

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

InChIKey:
MOQGCGNUWBPGTQ-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)CCCC6C)C

Functional groups:
CC(C)=C(C)C=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: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.226

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Chemical structure download