Summary

IMPPAT Phytochemical identifier: IMPHY009702

Phytochemical name: 4-(4-Methyl-cyclohex-3-enyl)-pent-3-en-2-one

Synonymous chemical names:
vestitenone

External chemical identifiers:
CID:12454901

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Chemical structure information

SMILES:
CC(=O)/C=C(/C1CCC(=CC1)C)C

InChI:
InChI=1S/C12H18O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4,8,12H,5-7H2,1-3H3/b10-8+

InChIKey:
SSDLCRAPQKJETK-CSKARUKUSA-N

DeepSMILES:
CC=O)/C=C/CCCC=CC6))C)))))C

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

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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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids, Monoterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 1.717

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Chemical structure download