ethyl 2-(2-chloroethyl)-3-oxobutanoate

C8H13ClO3 — CID 156705463

IUPACethyl 2-(2-chloroethyl)-3-oxobutanoate
SMILESCCOC(=O)C(CCCl)C(C)=O
InChIInChI=1S/C8H13ClO3/c1-3-12-8(11)7(4-5-9)6(2)10/h7H,3-5H2,1-2H3
InChIKeyIPJQBNONKDVGGO-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.38
Rot. Bonds5

About ethyl 2-(2-chloroethyl)-3-oxobutanoate

ethyl 2-(2-chloroethyl)-3-oxobutanoate (PubChem CID 156705463) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is ethyl 2-(2-chloroethyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-chloroethyl)-3-oxobutanoate
PubChem CID156705463
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Nameethyl 2-(2-chloroethyl)-3-oxobutanoate
SMILESCCOC(=O)C(CCCl)C(C)=O
InChIInChI=1S/C8H13ClO3/c1-3-12-8(11)7(4-5-9)6(2)10/h7H,3-5H2,1-2H3
InChIKeyIPJQBNONKDVGGO-UHFFFAOYSA-N
XLogP1.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 2-acetyltridecanoate
CID 539486
diethyl (2R)-2-acetylpentanedioate
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ethyl 2-acetyl-8-methylnonanoate
CID 18370281
ethyl 2-acetyl-8-bromooctanoate
CID 21429321
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
ethyl 2-acetyl-6-iodohex-5-ynoate
CID 102324867
chloromethyl 2-ethyl-3-oxobutanoate
CID 174900145
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599
ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
CID 46779959
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloroethyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(2-chloroethyl)-3-oxobutanoate (CID 156705463) is ethyl 2-(2-chloroethyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2-chloroethyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2-chloroethyl)-3-oxobutanoate is CCOC(=O)C(CCCl)C(C)=O.
What is the InChIKey of ethyl 2-(2-chloroethyl)-3-oxobutanoate?
The InChIKey is IPJQBNONKDVGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-3-12-8(11)7(4-5-9)6(2)10/h7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(2-chloroethyl)-3-oxobutanoate?
ethyl 2-(2-chloroethyl)-3-oxobutanoate has a molecular weight of 192.64 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloroethyl)-3-oxobutanoate is sourced from PubChem (CID 156705463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).