2-fluoro-3-methyl-4-phosphonobut-2-enoic acid

C5H8FO5P — CID 54574942

IUPAC2-fluoro-3-methyl-4-phosphonobut-2-enoic acid
SMILESCC(CP(=O)(O)O)=C(F)C(=O)O
InChIInChI=1S/C5H8FO5P/c1-3(2-12(9,10)11)4(6)5(7)8/h2H2,1H3,(H,7,8)(H2,9,10,11)
InChIKeyZZXLKAYMAQIRDI-UHFFFAOYSA-N
MW198.09 g/mol
LogP0.49
Rot. Bonds3

About 2-fluoro-3-methyl-4-phosphonobut-2-enoic acid

2-fluoro-3-methyl-4-phosphonobut-2-enoic acid (PubChem CID 54574942) has the molecular formula C5H8FO5P and a molecular weight of 198.09 g/mol. Its IUPAC name is 2-fluoro-3-methyl-4-phosphonobut-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-4-phosphonobut-2-enoic acid
PubChem CID54574942
Molecular FormulaC5H8FO5P
Molecular Weight198.09 g/mol
Exact Mass198.01
IUPAC Name2-fluoro-3-methyl-4-phosphonobut-2-enoic acid
SMILESCC(CP(=O)(O)O)=C(F)C(=O)O
InChIInChI=1S/C5H8FO5P/c1-3(2-12(9,10)11)4(6)5(7)8/h2H2,1H3,(H,7,8)(H2,9,10,11)
InChIKeyZZXLKAYMAQIRDI-UHFFFAOYSA-N
XLogP0.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.09
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-4-phosphonobut-2-enoic acid?
The IUPAC name of 2-fluoro-3-methyl-4-phosphonobut-2-enoic acid (CID 54574942) is 2-fluoro-3-methyl-4-phosphonobut-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-4-phosphonobut-2-enoic acid?
The canonical SMILES for 2-fluoro-3-methyl-4-phosphonobut-2-enoic acid is CC(CP(=O)(O)O)=C(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-methyl-4-phosphonobut-2-enoic acid?
The InChIKey is ZZXLKAYMAQIRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FO5P/c1-3(2-12(9,10)11)4(6)5(7)8/h2H2,1H3,(H,7,8)(H2,9,10,11).
What are the key properties of 2-fluoro-3-methyl-4-phosphonobut-2-enoic acid?
2-fluoro-3-methyl-4-phosphonobut-2-enoic acid has a molecular weight of 198.09 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-4-phosphonobut-2-enoic acid is sourced from PubChem (CID 54574942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).