acetic acid;ethyl 4-chloro-3-oxobutanoate

C8H13ClO5 — CID 157111664

IUPACacetic acid;ethyl 4-chloro-3-oxobutanoate
SMILESCC(=O)O.CCOC(=O)CC(=O)CCl
InChIInChI=1S/C6H9ClO3.C2H4O2/c1-2-10-6(9)3-5(8)4-7;1-2(3)4/h2-4H2,1H3;1H3,(H,3,4)
InChIKeyAGXSQERUPKWXDC-UHFFFAOYSA-N
MW224.64 g/mol
LogP0.84
Rot. Bonds4

About acetic acid;ethyl 4-chloro-3-oxobutanoate

acetic acid;ethyl 4-chloro-3-oxobutanoate (PubChem CID 157111664) has the molecular formula C8H13ClO5 and a molecular weight of 224.64 g/mol. Its IUPAC name is acetic acid;ethyl 4-chloro-3-oxobutanoate.

Molecular Properties

Compound Nameacetic acid;ethyl 4-chloro-3-oxobutanoate
PubChem CID157111664
Molecular FormulaC8H13ClO5
Molecular Weight224.64 g/mol
Exact Mass224.05
IUPAC Nameacetic acid;ethyl 4-chloro-3-oxobutanoate
SMILESCC(=O)O.CCOC(=O)CC(=O)CCl
InChIInChI=1S/C6H9ClO3.C2H4O2/c1-2-10-6(9)3-5(8)4-7;1-2(3)4/h2-4H2,1H3;1H3,(H,3,4)
InChIKeyAGXSQERUPKWXDC-UHFFFAOYSA-N
XLogP0.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 4-chloro-3-oxobutanoate?
The IUPAC name of acetic acid;ethyl 4-chloro-3-oxobutanoate (CID 157111664) is acetic acid;ethyl 4-chloro-3-oxobutanoate.
What is the SMILES notation for acetic acid;ethyl 4-chloro-3-oxobutanoate?
The canonical SMILES for acetic acid;ethyl 4-chloro-3-oxobutanoate is CC(=O)O.CCOC(=O)CC(=O)CCl.
What is the InChIKey of acetic acid;ethyl 4-chloro-3-oxobutanoate?
The InChIKey is AGXSQERUPKWXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3.C2H4O2/c1-2-10-6(9)3-5(8)4-7;1-2(3)4/h2-4H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 4-chloro-3-oxobutanoate?
acetic acid;ethyl 4-chloro-3-oxobutanoate has a molecular weight of 224.64 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 4-chloro-3-oxobutanoate is sourced from PubChem (CID 157111664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).