2-but-3-enyl-2-fluoropropanedioic acid

C7H9FO4 — CID 122239994

IUPAC2-but-3-enyl-2-fluoropropanedioic acid
SMILESC=CCCC(F)(C(=O)O)C(=O)O
InChIInChI=1S/C7H9FO4/c1-2-3-4-7(8,5(9)10)6(11)12/h2H,1,3-4H2,(H,9,10)(H,11,12)
InChIKeyNKGAEBHXTOZYAZ-UHFFFAOYSA-N
MW176.14 g/mol
LogP0.83
Rot. Bonds5

About 2-but-3-enyl-2-fluoropropanedioic acid

2-but-3-enyl-2-fluoropropanedioic acid (PubChem CID 122239994) has the molecular formula C7H9FO4 and a molecular weight of 176.14 g/mol. Its IUPAC name is 2-but-3-enyl-2-fluoropropanedioic acid.

Molecular Properties

Compound Name2-but-3-enyl-2-fluoropropanedioic acid
PubChem CID122239994
Molecular FormulaC7H9FO4
Molecular Weight176.14 g/mol
Exact Mass176.05
IUPAC Name2-but-3-enyl-2-fluoropropanedioic acid
SMILESC=CCCC(F)(C(=O)O)C(=O)O
InChIInChI=1S/C7H9FO4/c1-2-3-4-7(8,5(9)10)6(11)12/h2H,1,3-4H2,(H,9,10)(H,11,12)
InChIKeyNKGAEBHXTOZYAZ-UHFFFAOYSA-N
XLogP0.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-2-fluoropropanedioic acid?
The IUPAC name of 2-but-3-enyl-2-fluoropropanedioic acid (CID 122239994) is 2-but-3-enyl-2-fluoropropanedioic acid.
What is the SMILES notation for 2-but-3-enyl-2-fluoropropanedioic acid?
The canonical SMILES for 2-but-3-enyl-2-fluoropropanedioic acid is C=CCCC(F)(C(=O)O)C(=O)O.
What is the InChIKey of 2-but-3-enyl-2-fluoropropanedioic acid?
The InChIKey is NKGAEBHXTOZYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO4/c1-2-3-4-7(8,5(9)10)6(11)12/h2H,1,3-4H2,(H,9,10)(H,11,12).
What are the key properties of 2-but-3-enyl-2-fluoropropanedioic acid?
2-but-3-enyl-2-fluoropropanedioic acid has a molecular weight of 176.14 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-fluoropropanedioic acid is sourced from PubChem (CID 122239994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).