Summary

IMPPAT Phytochemical identifier: IMPHY013897

Phytochemical name: 1-Propanone, 1-(7-methoxy-1,3-benzodioxol-5-yl)-

Synonymous chemical names:
crocatone

External chemical identifiers:
CID:177099, ZINC:ZINC000000487592, SureChEMBL:SCHEMBL5743163, MolPort-008-346-761

---

Chemical structure information

SMILES:
CCC(=O)c1cc(OC)c2c(c1)OCO2

InChI:
InChI=1S/C11H12O4/c1-3-8(12)7-4-9(13-2)11-10(5-7)14-6-15-11/h4-5H,3,6H2,1-2H3

InChIKey:
VQZAATPWXSLYBI-UHFFFAOYSA-N

DeepSMILES:
CCC=O)cccOC))ccc6)OCO5

Functional groups:
c1cOCO1, cC(C)=O, cOC

---

Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP-Likeness score: 0.351

---

Chemical structure download