Isopeonol (HCID 529402)

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Basic information

Standard SMILES: COc1cc(O)ccc1C(C)=O
InChIKey: XPHIPEXPAGCEBM-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: Isopeonol
IUPAC: 1-(4-hydroxy-2-methoxyphenyl)ethanone

Names & synonyms

1-(4-hydroxy-2-methoxyphenyl)ethanoneISOPEONOLRefChem:1087658493-33-44'-Hydroxy-2'-methoxyacetophenone1-(4-Hydroxy-2-methoxyphenyl)ethan-1-oneMFCD00038750Acetophenone, 4'-hydroxy-2'-methoxyEthanone, 1-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxy-2-methoxy-phenyl)ethanoneisopaeonolKBio2_004336

Show more names

Paeonol Impurity 1Spectrum_001288Spectrum2_001924Spectrum4_001770Spectrum5_000359KBioGR_002259KBioSS_001768SPECTRUM1400156

Database identifiers

PubChem CID: 529402
ChEMBL: CHEMBL3039008
ChEBI: CHEBI:182392
Nikkaji: J11.772B

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Experimental & physicochemical properties

Kovats Retention Index1531

Collision Cross Section · 2 items

128.07 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；125.51 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；142.06 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；139.99 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

128.6 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]