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

C7H8Cl2O4 — CID 150262528

IUPACmethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
SMILESCOC=C(C(=O)OC)C(=O)C(Cl)Cl
InChIInChI=1S/C7H8Cl2O4/c1-12-3-4(7(11)13-2)5(10)6(8)9/h3,6H,1-2H3
InChIKeyGBVVIVFMVNVLMO-UHFFFAOYSA-N
MW227.04 g/mol
LogP1.06
Rot. Bonds4

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

methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate (PubChem CID 150262528) has the molecular formula C7H8Cl2O4 and a molecular weight of 227.04 g/mol. Its IUPAC name is methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
PubChem CID150262528
Molecular FormulaC7H8Cl2O4
Molecular Weight227.04 g/mol
Exact Mass225.98
IUPAC Namemethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
SMILESCOC=C(C(=O)OC)C(=O)C(Cl)Cl
InChIInChI=1S/C7H8Cl2O4/c1-12-3-4(7(11)13-2)5(10)6(8)9/h3,6H,1-2H3
InChIKeyGBVVIVFMVNVLMO-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.04
LogP ≤ 51.06
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

methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 144942473
methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate
CID 170344973
methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate
CID 139704871
methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate
CID 139704866
propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate
CID 54564336
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
[(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride
CID 159527712
dimethyl 2-(formyloxymethylidene)propanedioate
CID 54473959
1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate
CID 153495742
methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
dimethyl oxalate
CID 11120
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate?
The IUPAC name of methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate (CID 150262528) is methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate.
What is the SMILES notation for methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate?
The canonical SMILES for methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate is COC=C(C(=O)OC)C(=O)C(Cl)Cl.
What is the InChIKey of methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate?
The InChIKey is GBVVIVFMVNVLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2O4/c1-12-3-4(7(11)13-2)5(10)6(8)9/h3,6H,1-2H3.
What are the key properties of methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate?
methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate has a molecular weight of 227.04 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate is sourced from PubChem (CID 150262528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).