Summary

IMPPAT Phytochemical identifier: IMPHY017393

Phytochemical name: 4-(2,4,4-Trimethyl-cyclohexa-1,5-dienyl)-but-3-en-2-one

Synonymous chemical names:
4-(2,4,4-trimethyl-cyclohexa-1,5-dienyl)-but-3-en-2-one

External chemical identifiers:
CID:5363898

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Chemical structure information

SMILES:
CC(=O)/C=C/C1=C(C)CC(C=C1)(C)C

InChI:
InChI=1S/C13H18O/c1-10-9-13(3,4)8-7-12(10)6-5-11(2)14/h5-8H,9H2,1-4H3/b6-5+

InChIKey:
HYYFMTHLPBTTPM-AATRIKPKSA-N

DeepSMILES:
CC=O)/C=C/C=CC)CCC=C6))C)C

Functional groups:
CC(=O)/C=C/C1=C(C)CCC=C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=C1

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: Megastigmanes

NP-Likeness score: 1.549

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Chemical structure download