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

C13H16O5 — CID 22022904

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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Related Compounds

diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 89183775
ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate
CID 600827
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674

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).