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2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid

C13H16O5 — CID 22022904

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
SMILESCCOC(=O)C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O5/c1-2-18-13(17)11(14)10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10-11,14H,2,8H2,1H3,(H,15,16)
InChIKeyXAPOTOXEMKLFSH-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.85
Rot. Bonds6

About 2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid

2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid (PubChem CID 22022904) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
PubChem CID22022904
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
SMILESCCOC(=O)C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O5/c1-2-18-13(17)11(14)10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10-11,14H,2,8H2,1H3,(H,15,16)
InChIKeyXAPOTOXEMKLFSH-UHFFFAOYSA-N
XLogP0.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid (CID 22022904) is 2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid is CCOC(=O)C(O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid?
The InChIKey is XAPOTOXEMKLFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-18-13(17)11(14)10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10-11,14H,2,8H2,1H3,(H,15,16).
What are the key properties of 2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid?
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 22022904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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