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COCONUT Compound

3-Phenylpropanal

CNP0353125.0 · C9H10O · View on COCONUT ↗

2D Structure

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Identifiers

Name3-Phenylpropanal
IUPAC Name3-phenylpropanal
COCONUT IDCNP0353125.0
CAS104-53-0, 1335-10-0
InChIKeyYGCZTXZTJXYWCO-UHFFFAOYSA-N
InChIInChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
SMILESO=CCCC1=CC=CC=C1

Properties

Molecular FormulaC9H10O
Molecular Weight134.18
Exact Mass134.07316
Log P (ALogP)1.82
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness0.86

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzene and substituted derivatives

Reported in GR-MAPs Plants

Cinnamomum verum as “Cinnamomum verum; Cinnamomum zeylanicum” in COCONUT

References (4)

  1. 10.1016/s0305-1978(97)00105-1
  2. 10.1021/JF60218A031
  3. 10.1080/10412905.1991.9697916
  4. 10.1248/YAKUSHI1947.106.1_17

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.