2,3,4,4-tetrachlorooctanoic acid

C8H12Cl4O2 — CID 175123518

IUPAC2,3,4,4-tetrachlorooctanoic acid
SMILESCCCCC(Cl)(Cl)C(Cl)C(Cl)C(=O)O
InChIInChI=1S/C8H12Cl4O2/c1-2-3-4-8(11,12)6(10)5(9)7(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeySGCGOXCBYIFNJG-UHFFFAOYSA-N
MW281.99 g/mol
LogP3.65
Rot. Bonds6

About 2,3,4,4-tetrachlorooctanoic acid

2,3,4,4-tetrachlorooctanoic acid (PubChem CID 175123518) has the molecular formula C8H12Cl4O2 and a molecular weight of 281.99 g/mol. Its IUPAC name is 2,3,4,4-tetrachlorooctanoic acid.

Molecular Properties

Compound Name2,3,4,4-tetrachlorooctanoic acid
PubChem CID175123518
Molecular FormulaC8H12Cl4O2
Molecular Weight281.99 g/mol
Exact Mass279.96
IUPAC Name2,3,4,4-tetrachlorooctanoic acid
SMILESCCCCC(Cl)(Cl)C(Cl)C(Cl)C(=O)O
InChIInChI=1S/C8H12Cl4O2/c1-2-3-4-8(11,12)6(10)5(9)7(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeySGCGOXCBYIFNJG-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.99
LogP ≤ 53.65
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-butyl-2-chlorohexanoic acid
CID 178066863
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066
3-amino-4,4-dichloroicosanoic acid
CID 170872529
3-amino-4,4-dichlorohexadecanoic acid
CID 170872530
2-chloro-3-ethoxycarbonylheptanoic acid
CID 88761756
1,1,2,2-tetrachlorooctane
CID 18402260
2,2-dichlorohexanoyl chloride
CID 20509297
(2R)-2-chlorohexanoic acid
CID 12732681
(2S)-2-amino-3,3-dibutylheptanoic acid
CID 141318233
2-(1,1-dichloropropyl)octanoic acid
CID 87667649
2,2-dichloro-3-tetradecylbutanedioic acid
CID 88834391
pentane-1,1,1-tricarboxylic acid
CID 19386814

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4-tetrachlorooctanoic acid?
The IUPAC name of 2,3,4,4-tetrachlorooctanoic acid (CID 175123518) is 2,3,4,4-tetrachlorooctanoic acid.
What is the SMILES notation for 2,3,4,4-tetrachlorooctanoic acid?
The canonical SMILES for 2,3,4,4-tetrachlorooctanoic acid is CCCCC(Cl)(Cl)C(Cl)C(Cl)C(=O)O.
What is the InChIKey of 2,3,4,4-tetrachlorooctanoic acid?
The InChIKey is SGCGOXCBYIFNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl4O2/c1-2-3-4-8(11,12)6(10)5(9)7(13)14/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 2,3,4,4-tetrachlorooctanoic acid?
2,3,4,4-tetrachlorooctanoic acid has a molecular weight of 281.99 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4-tetrachlorooctanoic acid is sourced from PubChem (CID 175123518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).