fluoro 3,3-difluoro-2-oxohex-5-enoate

C6H5F3O3 — CID 88624347

IUPACfluoro 3,3-difluoro-2-oxohex-5-enoate
SMILESC=CCC(F)(F)C(=O)C(=O)OF
InChIInChI=1S/C6H5F3O3/c1-2-3-6(7,8)4(10)5(11)12-9/h2H,1,3H2
InChIKeyUUDCBZGXEKSNBU-UHFFFAOYSA-N
MW182.10 g/mol
LogP1.19
Rot. Bonds4

About fluoro 3,3-difluoro-2-oxohex-5-enoate

fluoro 3,3-difluoro-2-oxohex-5-enoate (PubChem CID 88624347) has the molecular formula C6H5F3O3 and a molecular weight of 182.10 g/mol. Its IUPAC name is fluoro 3,3-difluoro-2-oxohex-5-enoate.

Molecular Properties

Compound Namefluoro 3,3-difluoro-2-oxohex-5-enoate
PubChem CID88624347
Molecular FormulaC6H5F3O3
Molecular Weight182.10 g/mol
Exact Mass182.02
IUPAC Namefluoro 3,3-difluoro-2-oxohex-5-enoate
SMILESC=CCC(F)(F)C(=O)C(=O)OF
InChIInChI=1S/C6H5F3O3/c1-2-3-6(7,8)4(10)5(11)12-9/h2H,1,3H2
InChIKeyUUDCBZGXEKSNBU-UHFFFAOYSA-N
XLogP1.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro 3,3-difluoro-2-oxohex-5-enoate?
The IUPAC name of fluoro 3,3-difluoro-2-oxohex-5-enoate (CID 88624347) is fluoro 3,3-difluoro-2-oxohex-5-enoate.
What is the SMILES notation for fluoro 3,3-difluoro-2-oxohex-5-enoate?
The canonical SMILES for fluoro 3,3-difluoro-2-oxohex-5-enoate is C=CCC(F)(F)C(=O)C(=O)OF.
What is the InChIKey of fluoro 3,3-difluoro-2-oxohex-5-enoate?
The InChIKey is UUDCBZGXEKSNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O3/c1-2-3-6(7,8)4(10)5(11)12-9/h2H,1,3H2.
What are the key properties of fluoro 3,3-difluoro-2-oxohex-5-enoate?
fluoro 3,3-difluoro-2-oxohex-5-enoate has a molecular weight of 182.10 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3,3-difluoro-2-oxohex-5-enoate is sourced from PubChem (CID 88624347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).