Summary

IMPPAT Phytochemical identifier: IMPHY016235

Phytochemical name: 2-Heptanone, 6-methyl-6-[3-methyl-3-(1-methylethenyl)-1-cyclopropen-1-yl]-

Synonymous chemical names:
2-heptanone,6-methyl-6-[3-methyl-3-(1-methylethenyl)-1-cyclopropen-1-yl]-

External chemical identifiers:
CID:584541

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Chemical structure information

SMILES:
CC(=O)CCCC(C1=CC1(C)C(=C)C)(C)C

InChI:
InChI=1S/C15H24O/c1-11(2)15(6)10-13(15)14(4,5)9-7-8-12(3)16/h10H,1,7-9H2,2-6H3

InChIKey:
GMBJCJXDGAGJEN-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCCC=CC3C)C=C)C)))))C)C

Functional groups:
C=C(C)C, CC(C)=O, CC1=CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC1

Scaffold Graph/Node level:
C1CC1

Scaffold Graph level:
C1CC1

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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-Likeness score: 1.119

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Chemical structure download