Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006178

Phytochemical name: (Z)-1-(2,2-dimethyl-6-methylidenecyclohexyl)but-2-en-1-one

Synonymous chemical names:
(z)-β-damascone, (Z)-beta-damascone, (z)- β -damascone

External chemical identifiers:
CID:CID_6431131, SureChEMBL:SCHEMBL2137071

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Chemical structure information

SMILES:
C/C=C\C(=O)C1C(=C)CCCC1(C)C

InChI:
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7,12H,2,6,8-9H2,1,3-4H3/b7-5-

InChIKey:
IXLLBXDECOMIBP-ALCCZGGFSA-N

DeepSMILES:
C/C=C\C=O)CC=C)CCCC6C)C

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

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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 Classifier Superclass: Apocarotenoids

NP Classifier Class: Megastigmanes

NP-Likeness score: 2.236

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Chemical structure download