1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid

C8H6Cl6O4 — CID 151946179

IUPAC1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1(Cl)CCC(Cl)(Cl)C(Cl)(Cl)C1(Cl)C(=O)O
InChIInChI=1S/C8H6Cl6O4/c9-5(3(15)16)1-2-6(10,11)8(13,14)7(5,12)4(17)18/h1-2H2,(H,15,16)(H,17,18)
InChIKeyTVRPLKCAGFXUCF-UHFFFAOYSA-N
MW378.85 g/mol
LogP3.25
Rot. Bonds2

About 1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid

1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid (PubChem CID 151946179) has the molecular formula C8H6Cl6O4 and a molecular weight of 378.85 g/mol. Its IUPAC name is 1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid
PubChem CID151946179
Molecular FormulaC8H6Cl6O4
Molecular Weight378.85 g/mol
Exact Mass375.84
IUPAC Name1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1(Cl)CCC(Cl)(Cl)C(Cl)(Cl)C1(Cl)C(=O)O
InChIInChI=1S/C8H6Cl6O4/c9-5(3(15)16)1-2-6(10,11)8(13,14)7(5,12)4(17)18/h1-2H2,(H,15,16)(H,17,18)
InChIKeyTVRPLKCAGFXUCF-UHFFFAOYSA-N
XLogP3.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid (CID 151946179) is 1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid is O=C(O)C1(Cl)CCC(Cl)(Cl)C(Cl)(Cl)C1(Cl)C(=O)O.
What is the InChIKey of 1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid?
The InChIKey is TVRPLKCAGFXUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl6O4/c9-5(3(15)16)1-2-6(10,11)8(13,14)7(5,12)4(17)18/h1-2H2,(H,15,16)(H,17,18).
What are the key properties of 1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid?
1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid has a molecular weight of 378.85 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3,4,4-hexachlorocyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 151946179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).