1,1,1-trichloro-4-hydroxybutane-2,3-dione

C4H3Cl3O3 — CID 87706866

IUPAC1,1,1-trichloro-4-hydroxybutane-2,3-dione
SMILESO=C(CO)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H3Cl3O3/c5-4(6,7)3(10)2(9)1-8/h8H,1H2
InChIKeyOXIXEKHBZPOWDW-UHFFFAOYSA-N
MW205.42 g/mol
LogP0.49
Rot. Bonds2

About 1,1,1-trichloro-4-hydroxybutane-2,3-dione

1,1,1-trichloro-4-hydroxybutane-2,3-dione (PubChem CID 87706866) has the molecular formula C4H3Cl3O3 and a molecular weight of 205.42 g/mol. Its IUPAC name is 1,1,1-trichloro-4-hydroxybutane-2,3-dione.

Molecular Properties

Compound Name1,1,1-trichloro-4-hydroxybutane-2,3-dione
PubChem CID87706866
Molecular FormulaC4H3Cl3O3
Molecular Weight205.42 g/mol
Exact Mass203.91
IUPAC Name1,1,1-trichloro-4-hydroxybutane-2,3-dione
SMILESO=C(CO)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H3Cl3O3/c5-4(6,7)3(10)2(9)1-8/h8H,1H2
InChIKeyOXIXEKHBZPOWDW-UHFFFAOYSA-N
XLogP0.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.42
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trichlorohexane-2,3,5-trione
CID 23038083
potassium 3-hydroxy-2-oxopropanoate
CID 117064470
strontium bis(2,2,2-trichloroacetate)
CID 161000929
europium(3+);tris(2,2,2-trichloroacetate)
CID 15799698
silver 2,2,2-trichloroacetate
CID 22311595
gallium tris(2,2,2-trichloroacetate)
CID 22604629
3-hydroxy-N-methyl-2-oxopropanamide
CID 88958947
1,1,1,6,6,6-hexachlorohexane-3,4-dione
CID 139930599
azane;2,2,2-trichloroacetyl chloride
CID 174960688
2-hydroxyacetate
CID 5460308
2-chloro-4-hydroxybut-1-ene-1,3-dione
CID 19807676
2,2,2-trichloroacetate acetate
CID 22770169

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-4-hydroxybutane-2,3-dione?
The IUPAC name of 1,1,1-trichloro-4-hydroxybutane-2,3-dione (CID 87706866) is 1,1,1-trichloro-4-hydroxybutane-2,3-dione.
What is the SMILES notation for 1,1,1-trichloro-4-hydroxybutane-2,3-dione?
The canonical SMILES for 1,1,1-trichloro-4-hydroxybutane-2,3-dione is O=C(CO)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-4-hydroxybutane-2,3-dione?
The InChIKey is OXIXEKHBZPOWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3O3/c5-4(6,7)3(10)2(9)1-8/h8H,1H2.
What are the key properties of 1,1,1-trichloro-4-hydroxybutane-2,3-dione?
1,1,1-trichloro-4-hydroxybutane-2,3-dione has a molecular weight of 205.42 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4-hydroxybutane-2,3-dione is sourced from PubChem (CID 87706866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).