4-chloro-2-ethyl-2-oxalooxybutanoic acid

C8H11ClO6 — CID 178064972

IUPAC4-chloro-2-ethyl-2-oxalooxybutanoic acid
SMILESCCC(CCCl)(OC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H11ClO6/c1-2-8(3-4-9,7(13)14)15-6(12)5(10)11/h2-4H2,1H3,(H,10,11)(H,13,14)
InChIKeyLWNPGLUNBOEQEE-UHFFFAOYSA-N
MW238.62 g/mol
LogP0.48
Rot. Bonds5

About 4-chloro-2-ethyl-2-oxalooxybutanoic acid

4-chloro-2-ethyl-2-oxalooxybutanoic acid (PubChem CID 178064972) has the molecular formula C8H11ClO6 and a molecular weight of 238.62 g/mol. Its IUPAC name is 4-chloro-2-ethyl-2-oxalooxybutanoic acid.

Molecular Properties

Compound Name4-chloro-2-ethyl-2-oxalooxybutanoic acid
PubChem CID178064972
Molecular FormulaC8H11ClO6
Molecular Weight238.62 g/mol
Exact Mass238.02
IUPAC Name4-chloro-2-ethyl-2-oxalooxybutanoic acid
SMILESCCC(CCCl)(OC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H11ClO6/c1-2-8(3-4-9,7(13)14)15-6(12)5(10)11/h2-4H2,1H3,(H,10,11)(H,13,14)
InChIKeyLWNPGLUNBOEQEE-UHFFFAOYSA-N
XLogP0.48
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.62
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(Acetyloxy)-2-ethylbutanoic acid
CID 86250260
2-Acetyloxy-2-(chloromethyl)butanoic acid
CID 19037242
4-Chloro-2-ethyl-2-hydroxybutanoic acid
CID 87095800
(2R)-4-chloro-2-ethyl-2-hydroxybutanoic acid
CID 87095801
(2S)-4-chloro-2-ethyl-2-hydroxybutanoic acid
CID 154487499
Ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate
CID 10017551
Methyl 4-chloro-2-hydroxy-2-methylbutanoate
CID 55300918
2-(2-Chloroethoxy)-2-ethylbutanoic acid
CID 83226256

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-2-oxalooxybutanoic acid?
The IUPAC name of 4-chloro-2-ethyl-2-oxalooxybutanoic acid (CID 178064972) is 4-chloro-2-ethyl-2-oxalooxybutanoic acid.
What is the SMILES notation for 4-chloro-2-ethyl-2-oxalooxybutanoic acid?
The canonical SMILES for 4-chloro-2-ethyl-2-oxalooxybutanoic acid is CCC(CCCl)(OC(=O)C(=O)O)C(=O)O.
What is the InChIKey of 4-chloro-2-ethyl-2-oxalooxybutanoic acid?
The InChIKey is LWNPGLUNBOEQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO6/c1-2-8(3-4-9,7(13)14)15-6(12)5(10)11/h2-4H2,1H3,(H,10,11)(H,13,14).
What are the key properties of 4-chloro-2-ethyl-2-oxalooxybutanoic acid?
4-chloro-2-ethyl-2-oxalooxybutanoic acid has a molecular weight of 238.62 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-2-oxalooxybutanoic acid is sourced from PubChem (CID 178064972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).