Summary

IMPPAT Phytochemical identifier: IMPHY010020

Phytochemical name: 2,4,4-Trimethylcyclohexene-1-carbaldehyde

Synonymous chemical names:
beta-cyclolavandulal, cyclolavandulal, beta-

External chemical identifiers:
CID:11105552, SureChEMBL:SCHEMBL16076083

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Chemical structure information

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

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

InChIKey:
OHCMANJUZNNOQW-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)CCCC6))C)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: Monoterpenoids

NP-Likeness score: 1.472

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Chemical structure download