2-hydroxy-4-oxo-4-phenylbutanoic acid

C10H10O4 — CID 516699

IUPAC2-hydroxy-4-oxo-4-phenylbutanoic acid
SMILESO=C(CC(O)C(=O)O)c1ccccc1
InChIInChI=1S/C10H10O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,13,14)
InChIKeyCOFAOIWBTJSSPD-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.70
Rot. Bonds4

About 2-hydroxy-4-oxo-4-phenylbutanoic acid

2-hydroxy-4-oxo-4-phenylbutanoic acid (PubChem CID 516699) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-hydroxy-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-oxo-4-phenylbutanoic acid
PubChem CID516699
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-hydroxy-4-oxo-4-phenylbutanoic acid
SMILESO=C(CC(O)C(=O)O)c1ccccc1
InChIInChI=1S/C10H10O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,13,14)
InChIKeyCOFAOIWBTJSSPD-UHFFFAOYSA-N
XLogP0.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

alpha-Hydroxyacetophenone
CID 68490
3-Benzoylpropionic acid
CID 72871
Ethanone, 1-phenyl-, dihydroxy deriv.
CID 99611
3-(4-Fluorobenzoyl)propionic acid
CID 101359
4,7-Dioxo-7-phenylheptanoic acid
CID 80634
2,4-Dioxo-4-phenylbutanoic acid
CID 493418
2-Hydroxy-1-phenyl-1-propanone
CID 101121
2,4-Dioxo-4-phenyl-butyric acid ethyl ester
CID 226503
6-Benzoyl-cyclohex-3-enecarboxylic acid
CID 2756602
4-(2-Methylphenyl)-2,4-dioxobutanoic acid
CID 510658
4-(4-Methylphenyl)-4-oxobutanoic acid
CID 244162
Methyl 2,4-dioxo-4-phenylbutanoate
CID 308117

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 2-hydroxy-4-oxo-4-phenylbutanoic acid (CID 516699) is 2-hydroxy-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2-hydroxy-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2-hydroxy-4-oxo-4-phenylbutanoic acid is O=C(CC(O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-hydroxy-4-oxo-4-phenylbutanoic acid?
The InChIKey is COFAOIWBTJSSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,13,14).
What are the key properties of 2-hydroxy-4-oxo-4-phenylbutanoic acid?
2-hydroxy-4-oxo-4-phenylbutanoic acid has a molecular weight of 194.19 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 516699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).