Summary

IMPPAT Phytochemical identifier: IMPHY015507

Phytochemical name: Benzyl tiglate

Synonymous chemical names:
benzyl tiglate

External chemical identifiers:
CID:250096, ChEMBL:CHEMBL3186295, ZINC:ZINC000001695462, FDASRS:67UEP899RR, SureChEMBL:SCHEMBL873995, MolPort-003-960-094

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Chemical structure information

SMILES:
C/C=C(/C(=O)OCc1ccccc1)C

InChI:
InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+

InChIKey:
QRGSTISKDZCDHV-XCVCLJGOSA-N

DeepSMILES:
C/C=C/C=O)OCcccccc6)))))))))C

Functional groups:
C/C=C(C)C(=O)OC

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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: Benzyloxycarbonyls

NP-Likeness score: 0.961

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Chemical structure download