Summary

IMPPAT Phytochemical identifier: IMPHY017652

Phytochemical name: (E)-(3,3-Dimethylcyclohexylidene)acetaldehyde

Synonymous chemical names:
trans-(3.3-dimethyl)cyclohexylideneacetaldehyde

External chemical identifiers:
CID:6433992, ZINC:ZINC000014616190, FDASRS:4LFI094SI9, SureChEMBL:SCHEMBL1301500

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Chemical structure information

SMILES:
O=C/C=C/1CCCC(C1)(C)C

InChI:
InChI=1S/C10H16O/c1-10(2)6-3-4-9(8-10)5-7-11/h5,7H,3-4,6,8H2,1-2H3/b9-5+

InChIKey:
TYHKWUGMKWVPDI-WEVVVXLNSA-N

DeepSMILES:
O=C/C=CCCCCC6)C)C

Functional groups:
C/C(C)=C/C=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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-Likeness score: 1.829

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Chemical structure download