dimethyl 2-fluoropropanedioate

C5H7FO4 — CID 2737111

IUPACdimethyl 2-fluoropropanedioate
SMILESCOC(=O)C(F)C(=O)OC
InChIInChI=1S/C5H7FO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
InChIKeyZVXHZSXYHFBIEW-UHFFFAOYSA-N
MW150.10 g/mol
LogP-0.33
Rot. Bonds2

About dimethyl 2-fluoropropanedioate

dimethyl 2-fluoropropanedioate (PubChem CID 2737111) has the molecular formula C5H7FO4 and a molecular weight of 150.10 g/mol. Its IUPAC name is dimethyl 2-fluoropropanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoropropanedioate
PubChem CID2737111
Molecular FormulaC5H7FO4
Molecular Weight150.10 g/mol
Exact Mass150.03
IUPAC Namedimethyl 2-fluoropropanedioate
SMILESCOC(=O)C(F)C(=O)OC
InChIInChI=1S/C5H7FO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
InChIKeyZVXHZSXYHFBIEW-UHFFFAOYSA-N
XLogP-0.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.10
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-fluoropropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl malonate
CID 7943
Diethyl fluoromalonate
CID 12702
1,3-Dimethyl 2-(trifluoromethyl)propanedioate
CID 201364
Methyl 2-fluoro-3,3,3-trimethoxypropanoate
CID 4962735
Propanedioic acid, 2,2-difluoro-, 1,3-dimethyl ester
CID 73945
Potassium methyl malonate
CID 2724687
Malonic acid, bis(fluoromethyl)ester
CID 45260
2-Fluoro-3-methoxy-2-methyl-3-oxopropanoic acid
CID 13350489
Methyl 2,3,3-trifluoro-3-methoxypropanoate
CID 44717736
Monomethyl malonate
CID 3801157
Methyl 2,2,2-trifluoroethyl propanedioate
CID 58446029
Methyl 2-fluoro-3-methoxypropanoate
CID 150351873

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoropropanedioate?
The IUPAC name of dimethyl 2-fluoropropanedioate (CID 2737111) is dimethyl 2-fluoropropanedioate.
What is the SMILES notation for dimethyl 2-fluoropropanedioate?
The canonical SMILES for dimethyl 2-fluoropropanedioate is COC(=O)C(F)C(=O)OC.
What is the InChIKey of dimethyl 2-fluoropropanedioate?
The InChIKey is ZVXHZSXYHFBIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3.
What are the key properties of dimethyl 2-fluoropropanedioate?
dimethyl 2-fluoropropanedioate has a molecular weight of 150.10 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoropropanedioate is sourced from PubChem (CID 2737111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).