Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009148

Phytochemical name: 2,5-Dimethylbenzaldehyde

Synonymous chemical names:
2,5-dimethylbenzaldehyde

External chemical identifiers:
CID:CID_22015, ChEBI:CHEBI:173203, ZINC:ZINC000002012003, FDASRS:6M224X1615, SureChEMBL:SCHEMBL268706, MolPort-001-791-787

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Chemical structure information

SMILES:
O=Cc1cc(C)ccc1C

InChI:
InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3

InChIKey:
SMUVABOERCFKRW-UHFFFAOYSA-N

DeepSMILES:
O=CcccC)ccc6C

Functional groups:
cC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoyl derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: -0.49

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Chemical structure download