Summary

IMPPAT Phytochemical identifier: IMPHY009152

Phytochemical name: 4-Isopropyl-6-methyltetralone

Synonymous chemical names:
10-nor-calamenen-10-one, 4-isopropyl-6-methyltetral-1-one, 4-isopropyl-6-methyltetralone

External chemical identifiers:
CID:6429078, ChEMBL:CHEMBL4090724

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Chemical structure information

SMILES:
CC(C1CCC(=O)c2c1cc(C)cc2)C

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

InChIKey:
KIZXBPVAPQXAMH-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)cc6ccC)cc6))))))))))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: 0.955

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Chemical structure download