Summary

IMPPAT Phytochemical identifier: IMPHY016479

Phytochemical name: 7-Ethyl-3,6-dihydro-1,4-dimethylazulene

Synonymous chemical names:
7-ethyl-3,6-dihydro- 1,4-dimethylazulene, 7-ethyl-5,6-dihydro-1,4-dimethylazulene

External chemical identifiers:
CID:131751995, ZINC:ZINC000085643423

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Chemical structure information

SMILES:
CCC1=CCC(=C2C(=C1)C(=CC2)C)C

InChI:
InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h6-7,9H,4-5,8H2,1-3H3

InChIKey:
IYOUDNRQMJGGQI-UHFFFAOYSA-N

DeepSMILES:
CCC=CCC=CC=C7)C=CC5))C))))C

Functional groups:
CC1=CCC(C)=C2CC=C(C)C2=C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC=C2CC=CC2=C1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 1.321

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Chemical structure download