Summary

IMPPAT Phytochemical identifier: IMPHY007359

Phytochemical name: alpha-Cyclocitral

Synonymous chemical names:
alpha-cyclocitral, â-cyclocitral, α-cyclocitral

External chemical identifiers:
CID:94143, ChEBI:171968, FDASRS:762EWR23N8, SureChEMBL:SCHEMBL1782746

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Chemical structure information

SMILES:
O=CC1C(=CCCC1(C)C)C

InChI:
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3

InChIKey:
ZVZRJSHOOULAGB-UHFFFAOYSA-N

DeepSMILES:
O=CCC=CCCC6C)C)))))C

Functional groups:
CC=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: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 2.654

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Chemical structure download