Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005487

Phytochemical name: Dihydrojasmone

Synonymous chemical names:
dihydrojasmone, dihydro-jasmone, Dihydrojasmone

External chemical identifiers:
CID:CID_62378, ChEMBL:CHEMBL3728427, ChEBI:CHEBI:143730, ZINC:ZINC000004521084, FDASRS:Y953R7PP90, SureChEMBL:SCHEMBL114204, MolPort-003-925-033

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Chemical structure information

SMILES:
CCCCCC1=C(C)CCC1=O

InChI:
InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3

InChIKey:
YCIXWYOBMVNGTB-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=CC)CCC5=O

Functional groups:
CC1=C(C)C(=O)CC1

Link to spectral information:
MSBNK-Fiocruz-FIO00050, MSBNK-Fiocruz-FIO00049, MSBNK-Fiocruz-FIO00051, MSBNK-Fiocruz-FIO00047, MSBNK-Fac_Eng_Univ_Tokyo-JP006000, MSBNK-Fiocruz-FIO00048

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 1.484

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Chemical structure download