methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate

C7H8F2O4 — CID 115353612

IUPACmethyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate
SMILESCOC(=O)C(=O)C(C)C(=O)C(F)F
InChIInChI=1S/C7H8F2O4/c1-3(4(10)6(8)9)5(11)7(12)13-2/h3,6H,1-2H3
InChIKeyAUYLRAMIQYLJAK-UHFFFAOYSA-N
MW194.13 g/mol
LogP0.20
Rot. Bonds4

About methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate

methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate (PubChem CID 115353612) has the molecular formula C7H8F2O4 and a molecular weight of 194.13 g/mol. Its IUPAC name is methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate.

Molecular Properties

Compound Namemethyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate
PubChem CID115353612
Molecular FormulaC7H8F2O4
Molecular Weight194.13 g/mol
Exact Mass194.04
IUPAC Namemethyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate
SMILESCOC(=O)C(=O)C(C)C(=O)C(F)F
InChIInChI=1S/C7H8F2O4/c1-3(4(10)6(8)9)5(11)7(12)13-2/h3,6H,1-2H3
InChIKeyAUYLRAMIQYLJAK-UHFFFAOYSA-N
XLogP0.20
TPSA60.44 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 ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate
CID 115353614
1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate
CID 174942063
4,4-difluoro-2-methyl-3-oxobutanoic acid
CID 129278724
methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate
CID 10942471
methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate
CID 166696612
methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 144942473
dimethyl oxalate
CID 11120
dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine
CID 161087887
5-methoxy-3-methyl-4,5-dioxopentanoic acid
CID 87149021
dimethyl carbonate;ethane
CID 160632176
dimethyl oxalate;hydrochloride
CID 172754902
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate?
The IUPAC name of methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate (CID 115353612) is methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate.
What is the SMILES notation for methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate?
The canonical SMILES for methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate is COC(=O)C(=O)C(C)C(=O)C(F)F.
What is the InChIKey of methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate?
The InChIKey is AUYLRAMIQYLJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O4/c1-3(4(10)6(8)9)5(11)7(12)13-2/h3,6H,1-2H3.
What are the key properties of methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate?
methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate has a molecular weight of 194.13 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate is sourced from PubChem (CID 115353612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).