ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate

C8H10Cl2O4 — CID 163212946

IUPACethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
SMILESCCOC(=O)C(=COC)C(=O)C(Cl)Cl
InChIInChI=1S/C8H10Cl2O4/c1-3-14-8(12)5(4-13-2)6(11)7(9)10/h4,7H,3H2,1-2H3
InChIKeyYICNAWLDJJBQMD-UHFFFAOYSA-N
MW241.07 g/mol
LogP1.45
Rot. Bonds5

About ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate

ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate (PubChem CID 163212946) has the molecular formula C8H10Cl2O4 and a molecular weight of 241.07 g/mol. Its IUPAC name is ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
PubChem CID163212946
Molecular FormulaC8H10Cl2O4
Molecular Weight241.07 g/mol
Exact Mass240.00
IUPAC Nameethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
SMILESCCOC(=O)C(=COC)C(=O)C(Cl)Cl
InChIInChI=1S/C8H10Cl2O4/c1-3-14-8(12)5(4-13-2)6(11)7(9)10/h4,7H,3H2,1-2H3
InChIKeyYICNAWLDJJBQMD-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.07
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate
CID 54564336
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
ethyl 2-(methoxymethylidene)butanoate
CID 71389545
ethyl (2Z)-2-(methoxymethylidene)butanoate
CID 87267984
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
methyl 2-ethoxy-3-methoxyprop-2-enoate
CID 174521396
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate?
The IUPAC name of ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate (CID 163212946) is ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate?
The canonical SMILES for ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate is CCOC(=O)C(=COC)C(=O)C(Cl)Cl.
What is the InChIKey of ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate?
The InChIKey is YICNAWLDJJBQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2O4/c1-3-14-8(12)5(4-13-2)6(11)7(9)10/h4,7H,3H2,1-2H3.
What are the key properties of ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate?
ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate has a molecular weight of 241.07 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate is sourced from PubChem (CID 163212946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).