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COCONUT Compound

phenylacetaldehyde

CNP0175320.0 · C8H8O · View on COCONUT ↗

2D Structure

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Identifiers

Namephenylacetaldehyde
IUPAC Name2-phenylacetaldehyde
COCONUT IDCNP0175320.0
CAS122-78-1
InChIKeyDTUQWGWMVIHBKE-UHFFFAOYSA-N
InChIInChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
SMILESO=CCC1=CC=CC=C1

Properties

Molecular FormulaC8H8O
Molecular Weight120.15
Exact Mass120.05751
Log P (ALogP)1.43
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness0.80

Classification

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

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (105)

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Showing 40 of 105. See all references on COCONUT.

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.