(E)-2-fluoro-3-methylbut-2-enedioic acid

C5H5FO4 — CID 90022870

IUPAC(E)-2-fluoro-3-methylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(\F)C(=O)O
InChIInChI=1S/C5H5FO4/c1-2(4(7)8)3(6)5(9)10/h1H3,(H,7,8)(H,9,10)/b3-2+
InChIKeyJGPSHXZCRPYMLD-NSCUHMNNSA-N
MW148.09 g/mol
LogP0.40
Rot. Bonds2

About (E)-2-fluoro-3-methylbut-2-enedioic acid

(E)-2-fluoro-3-methylbut-2-enedioic acid (PubChem CID 90022870) has the molecular formula C5H5FO4 and a molecular weight of 148.09 g/mol. Its IUPAC name is (E)-2-fluoro-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-methylbut-2-enedioic acid
PubChem CID90022870
Molecular FormulaC5H5FO4
Molecular Weight148.09 g/mol
Exact Mass148.02
IUPAC Name(E)-2-fluoro-3-methylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(\F)C(=O)O
InChIInChI=1S/C5H5FO4/c1-2(4(7)8)3(6)5(9)10/h1H3,(H,7,8)(H,9,10)/b3-2+
InChIKeyJGPSHXZCRPYMLD-NSCUHMNNSA-N
XLogP0.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.09
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-methylbut-2-enedioic acid?
The IUPAC name of (E)-2-fluoro-3-methylbut-2-enedioic acid (CID 90022870) is (E)-2-fluoro-3-methylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-fluoro-3-methylbut-2-enedioic acid?
The canonical SMILES for (E)-2-fluoro-3-methylbut-2-enedioic acid is C/C(C(=O)O)=C(\F)C(=O)O.
What is the InChIKey of (E)-2-fluoro-3-methylbut-2-enedioic acid?
The InChIKey is JGPSHXZCRPYMLD-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H5FO4/c1-2(4(7)8)3(6)5(9)10/h1H3,(H,7,8)(H,9,10)/b3-2+.
What are the key properties of (E)-2-fluoro-3-methylbut-2-enedioic acid?
(E)-2-fluoro-3-methylbut-2-enedioic acid has a molecular weight of 148.09 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-methylbut-2-enedioic acid is sourced from PubChem (CID 90022870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).