2-fluoro-2-(oxan-4-ylidene)acetic acid

C7H9FO3 — CID 23018000

IUPAC2-fluoro-2-(oxan-4-ylidene)acetic acid
SMILESO=C(O)C(F)=C1CCOCC1
InChIInChI=1S/C7H9FO3/c8-6(7(9)10)5-1-3-11-4-2-5/h1-4H2,(H,9,10)
InChIKeyOMMMOAJELBEEKW-UHFFFAOYSA-N
MW160.14 g/mol
LogP1.11
Rot. Bonds1

About 2-fluoro-2-(oxan-4-ylidene)acetic acid

2-fluoro-2-(oxan-4-ylidene)acetic acid (PubChem CID 23018000) has the molecular formula C7H9FO3 and a molecular weight of 160.14 g/mol. Its IUPAC name is 2-fluoro-2-(oxan-4-ylidene)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(oxan-4-ylidene)acetic acid
PubChem CID23018000
Molecular FormulaC7H9FO3
Molecular Weight160.14 g/mol
Exact Mass160.05
IUPAC Name2-fluoro-2-(oxan-4-ylidene)acetic acid
SMILESO=C(O)C(F)=C1CCOCC1
InChIInChI=1S/C7H9FO3/c8-6(7(9)10)5-1-3-11-4-2-5/h1-4H2,(H,9,10)
InChIKeyOMMMOAJELBEEKW-UHFFFAOYSA-N
XLogP1.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 51.11
H-Bond Donors ≤ 51
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 2-fluoro-2-(oxan-4-ylidene)acetic acid?
The IUPAC name of 2-fluoro-2-(oxan-4-ylidene)acetic acid (CID 23018000) is 2-fluoro-2-(oxan-4-ylidene)acetic acid.
What is the SMILES notation for 2-fluoro-2-(oxan-4-ylidene)acetic acid?
The canonical SMILES for 2-fluoro-2-(oxan-4-ylidene)acetic acid is O=C(O)C(F)=C1CCOCC1.
What is the InChIKey of 2-fluoro-2-(oxan-4-ylidene)acetic acid?
The InChIKey is OMMMOAJELBEEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO3/c8-6(7(9)10)5-1-3-11-4-2-5/h1-4H2,(H,9,10).
What are the key properties of 2-fluoro-2-(oxan-4-ylidene)acetic acid?
2-fluoro-2-(oxan-4-ylidene)acetic acid has a molecular weight of 160.14 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(oxan-4-ylidene)acetic acid is sourced from PubChem (CID 23018000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).