4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid

C8H12Cl4O2 — CID 19786034

IUPAC4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid
SMILESCC(C)(CC(=O)O)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl4O2/c1-7(2,4-6(13)14)5(9)3-8(10,11)12/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyDKFGXLPITKDNNE-UHFFFAOYSA-N
MW281.99 g/mol
LogP3.86
Rot. Bonds4

About 4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid

4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid (PubChem CID 19786034) has the molecular formula C8H12Cl4O2 and a molecular weight of 281.99 g/mol. Its IUPAC name is 4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid.

Molecular Properties

Compound Name4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid
PubChem CID19786034
Molecular FormulaC8H12Cl4O2
Molecular Weight281.99 g/mol
Exact Mass279.96
IUPAC Name4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid
SMILESCC(C)(CC(=O)O)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl4O2/c1-7(2,4-6(13)14)5(9)3-8(10,11)12/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyDKFGXLPITKDNNE-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.99
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid?
The IUPAC name of 4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid (CID 19786034) is 4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid.
What is the SMILES notation for 4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid?
The canonical SMILES for 4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid is CC(C)(CC(=O)O)C(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of 4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid?
The InChIKey is DKFGXLPITKDNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl4O2/c1-7(2,4-6(13)14)5(9)3-8(10,11)12/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid?
4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid has a molecular weight of 281.99 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid is sourced from PubChem (CID 19786034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).