2,3,6-trichloro-4,6-dioxohexanoic acid

C6H5Cl3O4 — CID 123301466

IUPAC2,3,6-trichloro-4,6-dioxohexanoic acid
SMILESO=C(Cl)CC(=O)C(Cl)C(Cl)C(=O)O
InChIInChI=1S/C6H5Cl3O4/c7-3(11)1-2(10)4(8)5(9)6(12)13/h4-5H,1H2,(H,12,13)
InChIKeyBONPBVFBZSZGQD-UHFFFAOYSA-N
MW247.46 g/mol
LogP1.01
Rot. Bonds5

About 2,3,6-trichloro-4,6-dioxohexanoic acid

2,3,6-trichloro-4,6-dioxohexanoic acid (PubChem CID 123301466) has the molecular formula C6H5Cl3O4 and a molecular weight of 247.46 g/mol. Its IUPAC name is 2,3,6-trichloro-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name2,3,6-trichloro-4,6-dioxohexanoic acid
PubChem CID123301466
Molecular FormulaC6H5Cl3O4
Molecular Weight247.46 g/mol
Exact Mass245.93
IUPAC Name2,3,6-trichloro-4,6-dioxohexanoic acid
SMILESO=C(Cl)CC(=O)C(Cl)C(Cl)C(=O)O
InChIInChI=1S/C6H5Cl3O4/c7-3(11)1-2(10)4(8)5(9)6(12)13/h4-5H,1H2,(H,12,13)
InChIKeyBONPBVFBZSZGQD-UHFFFAOYSA-N
XLogP1.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-4-hydroxy-3-oxobutanoyl chloride
CID 56615490
dichloromethane;2,3,3-trichloropropanoic acid
CID 88783389
2,7-dichloro-3,6-dihydroxyoctanedioic acid
CID 56988665
3-oxopentanedioyl dichloride
CID 134894189
2,3-dichlorobutanoic acid
CID 534513
2-chloro-3-hydrazinylbutanedioic acid
CID 74036786
bis(2,2-dichloroacetic acid);dihydrochloride
CID 173211247
2-chloro-3-methyl-4-nitropentanoic acid
CID 88654606
2,3,4,4-tetrachlorobutanoyl chloride
CID 22644557
potassium 3-chloro-3-oxopropanoate
CID 87888612
2-aminoacetyl chloride;hydrochloride
CID 15561435
2-chloro-2-iodoacetic acid
CID 23426777

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichloro-4,6-dioxohexanoic acid?
The IUPAC name of 2,3,6-trichloro-4,6-dioxohexanoic acid (CID 123301466) is 2,3,6-trichloro-4,6-dioxohexanoic acid.
What is the SMILES notation for 2,3,6-trichloro-4,6-dioxohexanoic acid?
The canonical SMILES for 2,3,6-trichloro-4,6-dioxohexanoic acid is O=C(Cl)CC(=O)C(Cl)C(Cl)C(=O)O.
What is the InChIKey of 2,3,6-trichloro-4,6-dioxohexanoic acid?
The InChIKey is BONPBVFBZSZGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3O4/c7-3(11)1-2(10)4(8)5(9)6(12)13/h4-5H,1H2,(H,12,13).
What are the key properties of 2,3,6-trichloro-4,6-dioxohexanoic acid?
2,3,6-trichloro-4,6-dioxohexanoic acid has a molecular weight of 247.46 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-4,6-dioxohexanoic acid is sourced from PubChem (CID 123301466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).