4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid

C11H12O5 — CID 102408394

IUPAC4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid
SMILESCOc1ccc(C(O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C11H12O5/c1-16-8-4-2-7(3-5-8)9(12)6-10(13)11(14)15/h2-5,9,12H,6H2,1H3,(H,14,15)
InChIKeyWMBYLUCBDYPKRW-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.77
Rot. Bonds5

About 4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid

4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid (PubChem CID 102408394) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid
PubChem CID102408394
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid
SMILESCOc1ccc(C(O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C11H12O5/c1-16-8-4-2-7(3-5-8)9(12)6-10(13)11(14)15/h2-5,9,12H,6H2,1H3,(H,14,15)
InChIKeyWMBYLUCBDYPKRW-UHFFFAOYSA-N
XLogP0.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
CID 177255800
4-hydroxy-2-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 46843455
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
3-hydroxy-3-(4-methoxyphenyl)-2-oxopropanoic acid
CID 70435403
(1R)-3,3-dimethoxy-1-(4-methoxyphenyl)propan-1-ol
CID 11572126
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
(E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one
CID 102215273
1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
CID 14340418
(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol
CID 101493823

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid?
The IUPAC name of 4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid (CID 102408394) is 4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid.
What is the SMILES notation for 4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid?
The canonical SMILES for 4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid is COc1ccc(C(O)CC(=O)C(=O)O)cc1.
What is the InChIKey of 4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid?
The InChIKey is WMBYLUCBDYPKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-16-8-4-2-7(3-5-8)9(12)6-10(13)11(14)15/h2-5,9,12H,6H2,1H3,(H,14,15).
What are the key properties of 4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid?
4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid has a molecular weight of 224.21 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid is sourced from PubChem (CID 102408394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).