Summary

IMPPAT Phytochemical identifier: IMPHY016585

Phytochemical name: Hexadecahydrocyclobuta[1,2:3,4]dicyclooctene

Synonymous chemical names:
cyclobuta [1,2,3,4] dicyclooctene,hexadecahydro

External chemical identifiers:
CID:557601

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Chemical structure information

SMILES:
C1CCCCC2C(C1)C1C2CCCCCC1

InChI:
InChI=1S/C16H28/c1-2-6-10-14-13(9-5-1)15-11-7-3-4-8-12-16(14)15/h13-16H,1-12H2

InChIKey:
VJCXJWHLSRMECV-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC8)CC4CCCCCC8

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCC2C(CC1)C1CCCCCCC21

Scaffold Graph/Node level:
C1CCCC2C(CC1)C1CCCCCCC21

Scaffold Graph level:
C1CCCC2C(CC1)C1CCCCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Polycyclic hydrocarbons

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 0.314

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Chemical structure download