Summary

IMPPAT Phytochemical identifier: IMPHY015145

Phytochemical name: 3-Isopropyl-5-methyl-3,4-dihydro-1(2H)-naphthalenone

Synonymous chemical names:
1,2,3,4-tetrahydro-3-isopropyl-5-methyl-1-oxonaphthalene

External chemical identifiers:
CID:594594

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Chemical structure information

SMILES:
CC(C1CC(=O)c2c(C1)c(C)ccc2)C

InChI:
InChI=1S/C14H18O/c1-9(2)11-7-13-10(3)5-4-6-12(13)14(15)8-11/h4-6,9,11H,7-8H2,1-3H3

InChIKey:
QACLRLKHDUWHTI-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)ccC6)cC)ccc6)))))))))C

Functional groups:
cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCc2ccccc21

Scaffold Graph/Node level:
OC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Tetralins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 0.486

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Chemical structure download