Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018108

Phytochemical name: 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (2Z)-

Synonymous chemical names:
2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (2Z)-

External chemical identifiers:
CID:CID_12309006, ZINC:ZINC000005132773, FDASRS:I511R3SL51, SureChEMBL:SCHEMBL11448674

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Chemical structure information

SMILES:
C/C=C\C(=O)C1=C(C)C=CCC1(C)C

InChI:
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5-

InChIKey:
POIARNZEYGURDG-ALCCZGGFSA-N

DeepSMILES:
C/C=C\C=O)C=CC)C=CCC6C)C

Functional groups:
C/C=C\C(=O)C1=C(C)C=CCC1

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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: Apocarotenoids (β-), Megastigmanes

NP-Likeness score: 1.876

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Chemical structure download