3,3-dichlorobutanoic acid

C4H6Cl2O2 — CID 56997062

IUPAC3,3-dichlorobutanoic acid
SMILESCC(Cl)(Cl)CC(=O)O
InChIInChI=1S/C4H6Cl2O2/c1-4(5,6)2-3(7)8/h2H2,1H3,(H,7,8)
InChIKeyUOISKRQCCSSXQL-UHFFFAOYSA-N
MW157.00 g/mol
LogP1.65
Rot. Bonds2

About 3,3-dichlorobutanoic acid

3,3-dichlorobutanoic acid (PubChem CID 56997062) has the molecular formula C4H6Cl2O2 and a molecular weight of 157.00 g/mol. Its IUPAC name is 3,3-dichlorobutanoic acid.

Molecular Properties

Compound Name3,3-dichlorobutanoic acid
PubChem CID56997062
Molecular FormulaC4H6Cl2O2
Molecular Weight157.00 g/mol
Exact Mass155.97
IUPAC Name3,3-dichlorobutanoic acid
SMILESCC(Cl)(Cl)CC(=O)O
InChIInChI=1S/C4H6Cl2O2/c1-4(5,6)2-3(7)8/h2H2,1H3,(H,7,8)
InChIKeyUOISKRQCCSSXQL-UHFFFAOYSA-N
XLogP1.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.00
LogP ≤ 51.65
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

3-chloro-3-methylpentanoic acid
CID 13378180
3,3-dichlorobutanamide
CID 57160976
3,3,3-trichloropropanoic acid;hydrate
CID 87720469
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741
sodium;hydride;3,3,3-trichloropropanoic acid
CID 175000936
CID 174276018
CID 174276018
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
3-hydroxy-3-iodobutanoic acid
CID 174497141
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950

Frequently Asked Questions

What is the IUPAC name of 3,3-dichlorobutanoic acid?
The IUPAC name of 3,3-dichlorobutanoic acid (CID 56997062) is 3,3-dichlorobutanoic acid.
What is the SMILES notation for 3,3-dichlorobutanoic acid?
The canonical SMILES for 3,3-dichlorobutanoic acid is CC(Cl)(Cl)CC(=O)O.
What is the InChIKey of 3,3-dichlorobutanoic acid?
The InChIKey is UOISKRQCCSSXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O2/c1-4(5,6)2-3(7)8/h2H2,1H3,(H,7,8).
What are the key properties of 3,3-dichlorobutanoic acid?
3,3-dichlorobutanoic acid has a molecular weight of 157.00 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichlorobutanoic acid is sourced from PubChem (CID 56997062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).