3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid

C7H9FO4 — CID 118906651

IUPAC3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OC(CF)C(=O)O
InChIInChI=1S/C7H9FO4/c1-4(2)7(11)12-5(3-8)6(9)10/h5H,1,3H2,2H3,(H,9,10)
InChIKeyRNLPEDYTJKAMOC-UHFFFAOYSA-N
MW176.14 g/mol
LogP0.53
Rot. Bonds4

About 3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid

3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid (PubChem CID 118906651) has the molecular formula C7H9FO4 and a molecular weight of 176.14 g/mol. Its IUPAC name is 3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid.

Molecular Properties

Compound Name3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid
PubChem CID118906651
Molecular FormulaC7H9FO4
Molecular Weight176.14 g/mol
Exact Mass176.05
IUPAC Name3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OC(CF)C(=O)O
InChIInChI=1S/C7H9FO4/c1-4(2)7(11)12-5(3-8)6(9)10/h5H,1,3H2,2H3,(H,9,10)
InChIKeyRNLPEDYTJKAMOC-UHFFFAOYSA-N
XLogP0.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid?
The IUPAC name of 3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid (CID 118906651) is 3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid.
What is the SMILES notation for 3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid?
The canonical SMILES for 3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid is C=C(C)C(=O)OC(CF)C(=O)O.
What is the InChIKey of 3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid?
The InChIKey is RNLPEDYTJKAMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO4/c1-4(2)7(11)12-5(3-8)6(9)10/h5H,1,3H2,2H3,(H,9,10).
What are the key properties of 3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid?
3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid has a molecular weight of 176.14 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid is sourced from PubChem (CID 118906651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).