3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid

C5H7ClO4 — CID 87502943

IUPAC3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)OCl
InChIInChI=1S/C5H7ClO4/c1-5(2,3(7)8)4(9)10-6/h1-2H3,(H,7,8)
InChIKeySKXRTPMNHHHZQT-UHFFFAOYSA-N
MW166.56 g/mol
LogP0.79
Rot. Bonds2

About 3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid

3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 87502943) has the molecular formula C5H7ClO4 and a molecular weight of 166.56 g/mol. Its IUPAC name is 3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid
PubChem CID87502943
Molecular FormulaC5H7ClO4
Molecular Weight166.56 g/mol
Exact Mass166.00
IUPAC Name3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)OCl
InChIInChI=1S/C5H7ClO4/c1-5(2,3(7)8)4(9)10-6/h1-2H3,(H,7,8)
InChIKeySKXRTPMNHHHZQT-UHFFFAOYSA-N
XLogP0.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.56
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
2,2-dimethylpropanedioic acid;silver
CID 174269885
4-chloro-2,2-dimethyl-3-oxobutanoic acid
CID 19865697
2,2-dimethylpropanoic acid
CID 87781698
2,2,3,5-tetramethylhexa-3,4-dienoic acid
CID 171726826
dichloro 2,2-dimethylpentanedioate
CID 175435884
3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid
CID 87932227
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
acetic acid;ruthenium
CID 175502908
3-bromo-2,2-dimethylbut-3-enoic acid
CID 15085715
chloro 2-bromo-2,2-difluoroacetate
CID 156698093

Frequently Asked Questions

What is the IUPAC name of 3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid (CID 87502943) is 3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)OCl.
What is the InChIKey of 3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is SKXRTPMNHHHZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO4/c1-5(2,3(7)8)4(9)10-6/h1-2H3,(H,7,8).
What are the key properties of 3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid?
3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 166.56 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 87502943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).