4-fluorobut-2-enyl hydrogen carbonate

C5H7FO3 — CID 141160630

IUPAC4-fluorobut-2-enyl hydrogen carbonate
SMILESO=C(O)OCC=CCF
InChIInChI=1S/C5H7FO3/c6-3-1-2-4-9-5(7)8/h1-2H,3-4H2,(H,7,8)
InChIKeyDQMLSPCAZMXWRW-UHFFFAOYSA-N
MW134.11 g/mol
LogP1.21
Rot. Bonds3

About 4-fluorobut-2-enyl hydrogen carbonate

4-fluorobut-2-enyl hydrogen carbonate (PubChem CID 141160630) has the molecular formula C5H7FO3 and a molecular weight of 134.11 g/mol. Its IUPAC name is 4-fluorobut-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name4-fluorobut-2-enyl hydrogen carbonate
PubChem CID141160630
Molecular FormulaC5H7FO3
Molecular Weight134.11 g/mol
Exact Mass134.04
IUPAC Name4-fluorobut-2-enyl hydrogen carbonate
SMILESO=C(O)OCC=CCF
InChIInChI=1S/C5H7FO3/c6-3-1-2-4-9-5(7)8/h1-2H,3-4H2,(H,7,8)
InChIKeyDQMLSPCAZMXWRW-UHFFFAOYSA-N
XLogP1.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.11
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobut-2-enyl hydrogen carbonate?
The IUPAC name of 4-fluorobut-2-enyl hydrogen carbonate (CID 141160630) is 4-fluorobut-2-enyl hydrogen carbonate.
What is the SMILES notation for 4-fluorobut-2-enyl hydrogen carbonate?
The canonical SMILES for 4-fluorobut-2-enyl hydrogen carbonate is O=C(O)OCC=CCF.
What is the InChIKey of 4-fluorobut-2-enyl hydrogen carbonate?
The InChIKey is DQMLSPCAZMXWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO3/c6-3-1-2-4-9-5(7)8/h1-2H,3-4H2,(H,7,8).
What are the key properties of 4-fluorobut-2-enyl hydrogen carbonate?
4-fluorobut-2-enyl hydrogen carbonate has a molecular weight of 134.11 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobut-2-enyl hydrogen carbonate is sourced from PubChem (CID 141160630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).