Summary

IMPPAT Phytochemical identifier: IMPHY007330

Phytochemical name: 5-[(1E)-dodec-1-en-1-yl]-2H-1,3-benzodioxole

Synonymous chemical names:
pipataline

External chemical identifiers:
CID:9922008, ChEBI:132658, ZINC:ZINC000095914422, SureChEMBL:SCHEMBL5718457

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Chemical structure information

SMILES:
CCCCCCCCCC/C=C/c1ccc2c(c1)OCO2

InChI:
InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-18-19(15-17)21-16-20-18/h11-15H,2-10,16H2,1H3/b12-11+

InChIKey:
CXFWEZQTIXOIEV-VAWYXSNFSA-N

DeepSMILES:
CCCCCCCCCC/C=C/cccccc6)OCO5

Functional groups:
c/C=C/C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.78

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Chemical structure download