Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018038

Phytochemical name: 1,3,4-Trimethyladamantane

Synonymous chemical names:
1,3,4-Trimethyladamantane

External chemical identifiers:
CID:CID_595940

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Chemical structure information

SMILES:
CC1C2CC3CC1(C)CC(C2)(C3)C

InChI:
InChI=1S/C13H22/c1-9-11-4-10-5-12(2,7-11)8-13(9,3)6-10/h9-11H,4-8H2,1-3H3

InChIKey:
BWGAFPQRFLNCLN-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC6C)CCC8)C6)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1C2CC3CC1CC(C2)C3

Scaffold Graph/Node level:
C1C2CC3CC1CC(C2)C3

Scaffold Graph level:
C1C2CC3CC1CC(C2)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Polycyclic hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Africanane sesquiterpenoids

NP-Likeness score: 1.03

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Chemical structure download