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COCONUT Compound

1-(3,4-dimethoxyphenyl)propan-1-one

CNP0236093.0 · C11H14O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-(3,4-dimethoxyphenyl)propan-1-one
IUPAC Name1-(3,4-dimethoxyphenyl)propan-1-one
COCONUT IDCNP0236093.0
CAS1835-04-7
InChIKeySBMSBQOMJGZBRY-UHFFFAOYSA-N
InChIInChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7H,4H2,1-3H3
SMILESCCC(=O)C1=CC=C(OC)C(OC)=C1

Properties

Molecular FormulaC11H14O3
Molecular Weight194.23
Exact Mass194.09429
Log P (ALogP)2.30
TPSA35.53
H-Bond Donors / Acceptors0 / 3
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.69
NP-likeness-0.28

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT

References (3)

  1. 10.1002/cbdv.201500225
  2. 10.1016/0031-9422(90)85434-H
  3. 10.1016/S0031-9422(96)00408-6

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.