diethyl 2-fluoropropanedioate

C7H11FO4 — CID 12702

IUPACdiethyl 2-fluoropropanedioate
SMILESCCOC(=O)C(F)C(=O)OCC
InChIInChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
InChIKeyGOWQBFVDZPZZFA-UHFFFAOYSA-N
MW178.16 g/mol
LogP0.45
Rot. Bonds4

About diethyl 2-fluoropropanedioate

diethyl 2-fluoropropanedioate (PubChem CID 12702) has the molecular formula C7H11FO4 and a molecular weight of 178.16 g/mol. Its IUPAC name is diethyl 2-fluoropropanedioate.

Molecular Properties

Compound Namediethyl 2-fluoropropanedioate
PubChem CID12702
Molecular FormulaC7H11FO4
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Namediethyl 2-fluoropropanedioate
SMILESCCOC(=O)C(F)C(=O)OCC
InChIInChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
InChIKeyGOWQBFVDZPZZFA-UHFFFAOYSA-N
XLogP0.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-fluoropropanedioate?
The IUPAC name of diethyl 2-fluoropropanedioate (CID 12702) is diethyl 2-fluoropropanedioate.
What is the SMILES notation for diethyl 2-fluoropropanedioate?
The canonical SMILES for diethyl 2-fluoropropanedioate is CCOC(=O)C(F)C(=O)OCC.
What is the InChIKey of diethyl 2-fluoropropanedioate?
The InChIKey is GOWQBFVDZPZZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3.
What are the key properties of diethyl 2-fluoropropanedioate?
diethyl 2-fluoropropanedioate has a molecular weight of 178.16 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-fluoropropanedioate is sourced from PubChem (CID 12702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).