Summary

IMPPAT Phytochemical identifier: IMPHY013970

Phytochemical name: 1-Ethyl-3-methyladamantane

Synonymous chemical names:
1-methyl-3-ethyladamantane

External chemical identifiers:
CID:519330, SureChEMBL:SCHEMBL1938937

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Chemical structure information

SMILES:
CCC12CC3CC(C1)CC(C2)(C3)C

InChI:
InChI=1S/C13H22/c1-3-13-7-10-4-11(8-13)6-12(2,5-10)9-13/h10-11H,3-9H2,1-2H3

InChIKey:
HUCLCMAVGXHPPK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC6)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: 0.428

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Chemical structure download