6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid

C10H14Cl4O4 — CID 88763948

IUPAC6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid
SMILESCC(CO)(CC(=O)CC(=O)O)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl4O4/c1-9(5-15,3-6(16)2-8(17)18)7(11)4-10(12,13)14/h7,15H,2-5H2,1H3,(H,17,18)
InChIKeyAFCBIVVOLXWIES-UHFFFAOYSA-N
MW340.03 g/mol
LogP2.79
Rot. Bonds7

About 6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid

6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid (PubChem CID 88763948) has the molecular formula C10H14Cl4O4 and a molecular weight of 340.03 g/mol. Its IUPAC name is 6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid.

Molecular Properties

Compound Name6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid
PubChem CID88763948
Molecular FormulaC10H14Cl4O4
Molecular Weight340.03 g/mol
Exact Mass337.96
IUPAC Name6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid
SMILESCC(CO)(CC(=O)CC(=O)O)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl4O4/c1-9(5-15,3-6(16)2-8(17)18)7(11)4-10(12,13)14/h7,15H,2-5H2,1H3,(H,17,18)
InChIKeyAFCBIVVOLXWIES-UHFFFAOYSA-N
XLogP2.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.03
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
CID 88786161
5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid
CID 88786407
3-chloro-4,4-dimethylpentanoic acid
CID 87203754
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694
carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane
CID 88763879
5,5-diethoxy-3-oxohexanoic acid
CID 175246383
3,3-dichlorobutanoic acid
CID 56997062
2,4,4,4-tetrachloro-1,1,1-trifluorobutane
CID 58915594
3-chloro-3-methylpentanoic acid
CID 13378180
(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate
CID 54000646
methyl 2,4,4-trichloro-2-methylbutanoate
CID 10584979
2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid
CID 121332471

Frequently Asked Questions

What is the IUPAC name of 6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid?
The IUPAC name of 6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid (CID 88763948) is 6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid.
What is the SMILES notation for 6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid?
The canonical SMILES for 6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid is CC(CO)(CC(=O)CC(=O)O)C(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of 6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid?
The InChIKey is AFCBIVVOLXWIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl4O4/c1-9(5-15,3-6(16)2-8(17)18)7(11)4-10(12,13)14/h7,15H,2-5H2,1H3,(H,17,18).
What are the key properties of 6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid?
6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid has a molecular weight of 340.03 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid is sourced from PubChem (CID 88763948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).