Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003310

Phytochemical name: 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde

Synonymous chemical names:
beta-homocyclocitral, 2,6,6-trimethyl-1-cyclo-hexene-1-acetaldehyde

External chemical identifiers:
CID:CID_61124, ChEMBL:CHEMBL3184950, ChEBI:CHEBI:171820, ZINC:ZINC000004529159, FDASRS:CQ51RNO61H, SureChEMBL:SCHEMBL881427, MolPort-001-794-307

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Chemical structure information

SMILES:
O=CCC1=C(C)CCCC1(C)C

InChI:
InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3

InChIKey:
VHTFHZGAMYUZEP-UHFFFAOYSA-N

DeepSMILES:
O=CCC=CC)CCCC6C)C

Functional groups:
CC=O, CC(=C(C)C)C

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP008219

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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: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.071

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Chemical structure download