4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid

C10H9ClO4 — CID 18351988

IUPAC4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid
SMILESO=C(CC(O)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C10H9ClO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4,9,13H,5H2,(H,14,15)
InChIKeyKVBQYDKDYQZJQR-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.36
Rot. Bonds4

About 4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid

4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid (PubChem CID 18351988) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid
PubChem CID18351988
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid
SMILESO=C(CC(O)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C10H9ClO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4,9,13H,5H2,(H,14,15)
InChIKeyKVBQYDKDYQZJQR-UHFFFAOYSA-N
XLogP1.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid (CID 18351988) is 4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid is O=C(CC(O)C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid?
The InChIKey is KVBQYDKDYQZJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4,9,13H,5H2,(H,14,15).
What are the key properties of 4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid?
4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid has a molecular weight of 228.63 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 18351988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).