Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017954

Phytochemical name: Tricyclo[4.4.1.1(3,8)]dodeca-4,9-diene

Synonymous chemical names:
Tricyclo[4.4.1.1(3,8)]dodeca-4,9-diene

External chemical identifiers:
CID:CID_561682

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Chemical structure information

SMILES:
C1=CC2CC3CC1CC(C2)C=C3

InChI:
InChI=1S/C12H16/c1-2-10-7-11-3-4-12(8-10)6-9(1)5-11/h1-4,9-12H,5-8H2

InChIKey:
CVTLLDSFCWSQTI-UHFFFAOYSA-N

DeepSMILES:
C=CCCCCC7CCC8)C=C7

Functional groups:
CC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3C=CC(CC1C3)C2

Scaffold Graph/Node level:
C1CC2CC3CCC(CC1C3)C2

Scaffold Graph level:
C1CC2CC3CCC(CC1C3)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Polycyclic hydrocarbons

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.293

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Chemical structure download