6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid

C12H9ClO5 — CID 20832148

IUPAC6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid
SMILESO=C(CC(=O)C(=O)O)CC(=O)c1ccccc1Cl
InChIInChI=1S/C12H9ClO5/c13-9-4-2-1-3-8(9)10(15)5-7(14)6-11(16)12(17)18/h1-4H,5-6H2,(H,17,18)
InChIKeyXKIINEUWADSLBK-UHFFFAOYSA-N
MW268.65 g/mol
LogP1.53
Rot. Bonds6

About 6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid

6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid (PubChem CID 20832148) has the molecular formula C12H9ClO5 and a molecular weight of 268.65 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid
PubChem CID20832148
Molecular FormulaC12H9ClO5
Molecular Weight268.65 g/mol
Exact Mass268.01
IUPAC Name6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid
SMILESO=C(CC(=O)C(=O)O)CC(=O)c1ccccc1Cl
InChIInChI=1S/C12H9ClO5/c13-9-4-2-1-3-8(9)10(15)5-7(14)6-11(16)12(17)18/h1-4H,5-6H2,(H,17,18)
InChIKeyXKIINEUWADSLBK-UHFFFAOYSA-N
XLogP1.53
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid?
The IUPAC name of 6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid (CID 20832148) is 6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid.
What is the SMILES notation for 6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid?
The canonical SMILES for 6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid is O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1Cl.
What is the InChIKey of 6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid?
The InChIKey is XKIINEUWADSLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO5/c13-9-4-2-1-3-8(9)10(15)5-7(14)6-11(16)12(17)18/h1-4H,5-6H2,(H,17,18).
What are the key properties of 6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid?
6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid has a molecular weight of 268.65 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2,4,6-trioxohexanoic acid is sourced from PubChem (CID 20832148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).