Summary

IMPPAT Phytochemical identifier: IMPHY006464

Phytochemical name: (E)-3-(2-Methylpropylidene)-1(3H)-isobenzofuranone

Synonymous chemical names:
3-isobutylidene-phthalide

External chemical identifiers:
CID:6436620, ChEBI:172087

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Chemical structure information

SMILES:
CC(/C=C1/OC(=O)c2c1cccc2)C

InChI:
InChI=1S/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3/b11-7+

InChIKey:
LYSNVWBBICAAMS-YRNVUSSQSA-N

DeepSMILES:
CC/C=C/OC=O)cc/5cccc6))))))))))C

Functional groups:
C/C=C1ccC(=O)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1OC(=O)c2ccccc21

Scaffold Graph/Node level:
CC1OC(O)C2CCCCC12

Scaffold Graph level:
CC1CC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isocoumarans

ClassyFire Subclass: Isobenzofuranones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 1.132

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Chemical structure download