ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate

C8H11Cl2NO4 — CID 54169228

IUPACethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate
SMILESCCOC(=O)C(=NOCCCl)C(=O)CCl
InChIInChI=1S/C8H11Cl2NO4/c1-2-14-8(13)7(6(12)5-10)11-15-4-3-9/h2-5H2,1H3
InChIKeyOTVKRRYPMMESRP-UHFFFAOYSA-N
MW256.08 g/mol
LogP0.97
Rot. Bonds7

About ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate

ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate (PubChem CID 54169228) has the molecular formula C8H11Cl2NO4 and a molecular weight of 256.08 g/mol. Its IUPAC name is ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate
PubChem CID54169228
Molecular FormulaC8H11Cl2NO4
Molecular Weight256.08 g/mol
Exact Mass255.01
IUPAC Nameethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate
SMILESCCOC(=O)C(=NOCCCl)C(=O)CCl
InChIInChI=1S/C8H11Cl2NO4/c1-2-14-8(13)7(6(12)5-10)11-15-4-3-9/h2-5H2,1H3
InChIKeyOTVKRRYPMMESRP-UHFFFAOYSA-N
XLogP0.97
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate?
The IUPAC name of ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate (CID 54169228) is ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate?
The canonical SMILES for ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate is CCOC(=O)C(=NOCCCl)C(=O)CCl.
What is the InChIKey of ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate?
The InChIKey is OTVKRRYPMMESRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2NO4/c1-2-14-8(13)7(6(12)5-10)11-15-4-3-9/h2-5H2,1H3.
What are the key properties of ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate?
ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate has a molecular weight of 256.08 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate is sourced from PubChem (CID 54169228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).