Summary

IMPPAT Phytochemical identifier: IMPHY017937

Phytochemical name: Thuj-3-en-10-al

Synonymous chemical names:
thuj-3-en-10-al

Chemical structure information

SMILES:
O=CC1=CCC2(C1C2)C(C)C

InChI:
InChI=1S/C10H14O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h3,6-7,9H,4-5H2,1-2H3

InChIKey:
YZNIFKFTGCAOST-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCC5C3))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC2C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Thujane monoterpenoids

NP-Likeness score: 2.751

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Chemical structure download