Summary

IMPPAT Phytochemical identifier: IMPHY017587

Phytochemical name: 3-Adamantan-1-yl-butan-2-one

Synonymous chemical names:
3-adamantan-1-yl-butan-2-one

External chemical identifiers:
CID:6422908, SureChEMBL:SCHEMBL8073575, MolPort-025-073-811

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Chemical structure information

SMILES:
CC(C12CC3CC(C2)CC(C1)C3)C(=O)C

InChI:
InChI=1S/C14H22O/c1-9(10(2)15)14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13H,3-8H2,1-2H3

InChIKey:
ULOWHGWPZYDKIN-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC6)CCC8)C6))))))))C=O)C

Functional groups:
CC(C)=O

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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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 0.152

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Chemical structure download