2,3-dichlorobutanoic acid

C4H6Cl2O2 — CID 534513

IUPAC2,3-dichlorobutanoic acid
SMILESCC(Cl)C(Cl)C(=O)O
InChIInChI=1S/C4H6Cl2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)
InChIKeyYVKJJOQJKFNVEI-UHFFFAOYSA-N
MW157.00 g/mol
LogP1.31
Rot. Bonds2

About 2,3-dichlorobutanoic acid

2,3-dichlorobutanoic acid (PubChem CID 534513) has the molecular formula C4H6Cl2O2 and a molecular weight of 157.00 g/mol. Its IUPAC name is 2,3-dichlorobutanoic acid.

Molecular Properties

Compound Name2,3-dichlorobutanoic acid
PubChem CID534513
Molecular FormulaC4H6Cl2O2
Molecular Weight157.00 g/mol
Exact Mass155.97
IUPAC Name2,3-dichlorobutanoic acid
SMILESCC(Cl)C(Cl)C(=O)O
InChIInChI=1S/C4H6Cl2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)
InChIKeyYVKJJOQJKFNVEI-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
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

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acetic acid;benzene;chloroform
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CID 56988665
2-chloro-4-methyl-3-oxopentanoic acid
CID 18673001
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CID 161320294
alumane;2-methylpropanoic acid
CID 173068323
2-hydroxypropanoic acid
CID 87075455

Frequently Asked Questions

What is the IUPAC name of 2,3-dichlorobutanoic acid?
The IUPAC name of 2,3-dichlorobutanoic acid (CID 534513) is 2,3-dichlorobutanoic acid.
What is the SMILES notation for 2,3-dichlorobutanoic acid?
The canonical SMILES for 2,3-dichlorobutanoic acid is CC(Cl)C(Cl)C(=O)O.
What is the InChIKey of 2,3-dichlorobutanoic acid?
The InChIKey is YVKJJOQJKFNVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8).
What are the key properties of 2,3-dichlorobutanoic acid?
2,3-dichlorobutanoic acid has a molecular weight of 157.00 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichlorobutanoic acid is sourced from PubChem (CID 534513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).