Benzhydryl 4-hydroxy-3-oxobutanoate

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Basic information

CAS: 90712-13-3
Standard SMILES: O=C(CO)CC(=O)OC(c1ccccc1)c1ccccc1
InChIKey: WJQYNGYKLDTKEB-UHFFFAOYSA-N
Molecular formula: C17H16O4
Average molar mass: 284.31 g/mol
Monoisotopic mass: 284.10485899

Names & identifiers

Preferred name: Benzhydryl 4-hydroxy-3-oxobutanoate
IUPAC: benzhydryl 4-hydroxy-3-oxobutanoate

Names & synonyms

benzhydryl 4-hydroxy-3-oxobutanoate90712-13-34-hydroxy-3-oxo-butyric acid benzhydryl esterSCHEMBL10641894DTXSID00648345WJQYNGYKLDTKEB-UHFFFAOYSA-NDiphenylmethyl 4-hydroxy-3-oxobutanoateDB-4294164-hydroxy-3-ketobutyric acid diphenylmethyl ester

Database identifiers

CAS: 90712-13-3
PubChem CID: 24978293
DTXSID: DTXSID00648345

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 21
Formal charge: 0
Complexity: 323

Related reactions

2 records

New reaction record

HRID 1572816As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1719111As productuspto-grants-1985_09

Compound notes

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