2,2,3,3-tetrachlorohexanoic acid

C6H8Cl4O2 — CID 101280297

IUPAC2,2,3,3-tetrachlorohexanoic acid
SMILESCCCC(Cl)(Cl)C(Cl)(Cl)C(=O)O
InChIInChI=1S/C6H8Cl4O2/c1-2-3-5(7,8)6(9,10)4(11)12/h2-3H2,1H3,(H,11,12)
InChIKeyJHSWQUKFHIPJGV-UHFFFAOYSA-N
MW253.94 g/mol
LogP3.22
Rot. Bonds4

About 2,2,3,3-tetrachlorohexanoic acid

2,2,3,3-tetrachlorohexanoic acid (PubChem CID 101280297) has the molecular formula C6H8Cl4O2 and a molecular weight of 253.94 g/mol. Its IUPAC name is 2,2,3,3-tetrachlorohexanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetrachlorohexanoic acid
PubChem CID101280297
Molecular FormulaC6H8Cl4O2
Molecular Weight253.94 g/mol
Exact Mass251.93
IUPAC Name2,2,3,3-tetrachlorohexanoic acid
SMILESCCCC(Cl)(Cl)C(Cl)(Cl)C(=O)O
InChIInChI=1S/C6H8Cl4O2/c1-2-3-5(7,8)6(9,10)4(11)12/h2-3H2,1H3,(H,11,12)
InChIKeyJHSWQUKFHIPJGV-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetrachlorodecanoic acid
CID 91357107
2-butyl-2-chlorohexanoic acid
CID 178066863
2,2,3-trichloro-3-methylbutanoic acid
CID 54283694
magnesium;2,2-dipropylpropanedioic acid;hydride
CID 174967790
2-chloro-2-propylpentanoyl chloride
CID 14643541
2-chloro-2-methylheptanoic acid
CID 154037694
2-chloro-2-decylpropanedioic acid
CID 4986950
2-hydroxy-2-iodopentanoic acid
CID 23071156
5,5-dichlorooctan-4-one
CID 10987199
(2R)-2-ethyl-2-hydroxypentanoic acid
CID 10725485
dilithium bis(2,2,3,3-tetrachlorodecanoate)
CID 139933236
2-chloro-2-ethylheptanoic acid
CID 178066916

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrachlorohexanoic acid?
The IUPAC name of 2,2,3,3-tetrachlorohexanoic acid (CID 101280297) is 2,2,3,3-tetrachlorohexanoic acid.
What is the SMILES notation for 2,2,3,3-tetrachlorohexanoic acid?
The canonical SMILES for 2,2,3,3-tetrachlorohexanoic acid is CCCC(Cl)(Cl)C(Cl)(Cl)C(=O)O.
What is the InChIKey of 2,2,3,3-tetrachlorohexanoic acid?
The InChIKey is JHSWQUKFHIPJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl4O2/c1-2-3-5(7,8)6(9,10)4(11)12/h2-3H2,1H3,(H,11,12).
What are the key properties of 2,2,3,3-tetrachlorohexanoic acid?
2,2,3,3-tetrachlorohexanoic acid has a molecular weight of 253.94 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrachlorohexanoic acid is sourced from PubChem (CID 101280297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).