Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018301

Phytochemical name: 1-Cycloheptene, 1,4-dimethyl-3-(2-methyl-1-propene-1-yl)-4-vinyl-

Synonymous chemical names:
1-Cycloheptene, 1,4-dimethyl-3-(2-methyl-1-propene-1-yl)-4-vinyl-

External chemical identifiers:
CID:CID_572162

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Chemical structure information

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

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

InChIKey:
LNTPAQBSMWDVRZ-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCCC1

Scaffold Graph/Node level:
C1CCCCCC1

Scaffold Graph level:
C1CCCCCC1

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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: 2.562

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Chemical structure download