2-fluoro-2-prop-2-ynylpropanedioic acid

C6H5FO4 — CID 122239544

IUPAC2-fluoro-2-prop-2-ynylpropanedioic acid
SMILESC#CCC(F)(C(=O)O)C(=O)O
InChIInChI=1S/C6H5FO4/c1-2-3-6(7,4(8)9)5(10)11/h1H,3H2,(H,8,9)(H,10,11)
InChIKeyZIJNKUMMEYVKHL-UHFFFAOYSA-N
MW160.10 g/mol
LogP-0.11
Rot. Bonds3

About 2-fluoro-2-prop-2-ynylpropanedioic acid

2-fluoro-2-prop-2-ynylpropanedioic acid (PubChem CID 122239544) has the molecular formula C6H5FO4 and a molecular weight of 160.10 g/mol. Its IUPAC name is 2-fluoro-2-prop-2-ynylpropanedioic acid.

Molecular Properties

Compound Name2-fluoro-2-prop-2-ynylpropanedioic acid
PubChem CID122239544
Molecular FormulaC6H5FO4
Molecular Weight160.10 g/mol
Exact Mass160.02
IUPAC Name2-fluoro-2-prop-2-ynylpropanedioic acid
SMILESC#CCC(F)(C(=O)O)C(=O)O
InChIInChI=1S/C6H5FO4/c1-2-3-6(7,4(8)9)5(10)11/h1H,3H2,(H,8,9)(H,10,11)
InChIKeyZIJNKUMMEYVKHL-UHFFFAOYSA-N
XLogP-0.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.10
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-prop-2-ynylpropanedioic acid?
The IUPAC name of 2-fluoro-2-prop-2-ynylpropanedioic acid (CID 122239544) is 2-fluoro-2-prop-2-ynylpropanedioic acid.
What is the SMILES notation for 2-fluoro-2-prop-2-ynylpropanedioic acid?
The canonical SMILES for 2-fluoro-2-prop-2-ynylpropanedioic acid is C#CCC(F)(C(=O)O)C(=O)O.
What is the InChIKey of 2-fluoro-2-prop-2-ynylpropanedioic acid?
The InChIKey is ZIJNKUMMEYVKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FO4/c1-2-3-6(7,4(8)9)5(10)11/h1H,3H2,(H,8,9)(H,10,11).
What are the key properties of 2-fluoro-2-prop-2-ynylpropanedioic acid?
2-fluoro-2-prop-2-ynylpropanedioic acid has a molecular weight of 160.10 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-prop-2-ynylpropanedioic acid is sourced from PubChem (CID 122239544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).