Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018297

Phytochemical name: Cycloheptane, 1-ethenyl-1-methyl-4-methylene-2-(2-methyl-1-propenyl)-

Synonymous chemical names:
Cycloheptane, 1-ethenyl-1-methyl-4-methylene-2-(2-methyl-1-propenyl)-

External chemical identifiers:
CID:CID_572161

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Chemical structure information

SMILES:
C=CC1(C)CCCC(=C)CC1C=C(C)C

InChI:
InChI=1S/C15H24/c1-6-15(5)9-7-8-13(4)11-14(15)10-12(2)3/h6,10,14H,1,4,7-9,11H2,2-3,5H3

InChIKey:
UWEJZLPARNBCBM-UHFFFAOYSA-N

DeepSMILES:
C=CCC)CCCC=C)CC7C=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCCC1

Scaffold Graph/Node level:
CC1CCCCCC1

Scaffold Graph level:
CC1CCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 2.778

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Chemical structure download