Summary

IMPPAT Phytochemical identifier: IMPHY015905

Phytochemical name: Propanoic acid, 2,2-dimethyl-, phenylmethyl ester

Synonymous chemical names:
propanoic acid, 2,2-dimethyl-,phenylmethyl ester

External chemical identifiers:
CID:74977, ZINC:ZINC000001601845, SureChEMBL:SCHEMBL522510

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Chemical structure information

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

InChI:
InChI=1S/C12H16O2/c1-12(2,3)11(13)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

InChIKey:
QCFKLVCBTZKWGY-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C)C))OCcccccc6

Functional groups:
COC(C)=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: Benzyloxycarbonyls

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.227

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Chemical structure download