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

C7H8F2O4 — CID 144942473

IUPACmethyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate
SMILESCOC=C(C(=O)OC)C(=O)C(F)F
InChIInChI=1S/C7H8F2O4/c1-12-3-4(7(11)13-2)5(10)6(8)9/h3,6H,1-2H3
InChIKeyOKIZRZSUAYSCKQ-UHFFFAOYSA-N
MW194.13 g/mol
LogP0.52
Rot. Bonds4

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

methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate (PubChem CID 144942473) has the molecular formula C7H8F2O4 and a molecular weight of 194.13 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate
PubChem CID144942473
Molecular FormulaC7H8F2O4
Molecular Weight194.13 g/mol
Exact Mass194.04
IUPAC Namemethyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate
SMILESCOC=C(C(=O)OC)C(=O)C(F)F
InChIInChI=1S/C7H8F2O4/c1-12-3-4(7(11)13-2)5(10)6(8)9/h3,6H,1-2H3
InChIKeyOKIZRZSUAYSCKQ-UHFFFAOYSA-N
XLogP0.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate?
The IUPAC name of methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate (CID 144942473) is methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate.
What is the SMILES notation for methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate?
The canonical SMILES for methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate is COC=C(C(=O)OC)C(=O)C(F)F.
What is the InChIKey of methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate?
The InChIKey is OKIZRZSUAYSCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O4/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-difluoro-2-(methoxymethylidene)-3-oxobutanoate?
methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate has a molecular weight of 194.13 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate is sourced from PubChem (CID 144942473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).