Summary

IMPPAT Phytochemical identifier: IMPHY017520

Phytochemical name: 2-Benzylidenemalonaldehyde

Synonymous chemical names:
benzylidene malonaldehyde

External chemical identifiers:
CID:583063, ZINC:ZINC000032168218

---

Chemical structure information

SMILES:
O=CC(=Cc1ccccc1)C=O

InChI:
InChI=1S/C10H8O2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-8H

InChIKey:
XMXUYXIFVYQLKJ-UHFFFAOYSA-N

DeepSMILES:
O=CC=Ccccccc6)))))))C=O

Functional groups:
cC=C(C=O)C=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamaldehydes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP-Likeness score: 0.39

---

Chemical structure download