4,4-difluorohex-5-ene-2,3-dione

C6H6F2O2 — CID 58275620

IUPAC4,4-difluorohex-5-ene-2,3-dione
SMILESC=CC(F)(F)C(=O)C(C)=O
InChIInChI=1S/C6H6F2O2/c1-3-6(7,8)5(10)4(2)9/h3H,1H2,2H3
InChIKeyXRVAHAIXRVSKNG-UHFFFAOYSA-N
MW148.11 g/mol
LogP0.97
Rot. Bonds3

About 4,4-difluorohex-5-ene-2,3-dione

4,4-difluorohex-5-ene-2,3-dione (PubChem CID 58275620) has the molecular formula C6H6F2O2 and a molecular weight of 148.11 g/mol. Its IUPAC name is 4,4-difluorohex-5-ene-2,3-dione.

Molecular Properties

Compound Name4,4-difluorohex-5-ene-2,3-dione
PubChem CID58275620
Molecular FormulaC6H6F2O2
Molecular Weight148.11 g/mol
Exact Mass148.03
IUPAC Name4,4-difluorohex-5-ene-2,3-dione
SMILESC=CC(F)(F)C(=O)C(C)=O
InChIInChI=1S/C6H6F2O2/c1-3-6(7,8)5(10)4(2)9/h3H,1H2,2H3
InChIKeyXRVAHAIXRVSKNG-UHFFFAOYSA-N
XLogP0.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 4,4-difluorohex-5-ene-2,3-dione?
The IUPAC name of 4,4-difluorohex-5-ene-2,3-dione (CID 58275620) is 4,4-difluorohex-5-ene-2,3-dione.
What is the SMILES notation for 4,4-difluorohex-5-ene-2,3-dione?
The canonical SMILES for 4,4-difluorohex-5-ene-2,3-dione is C=CC(F)(F)C(=O)C(C)=O.
What is the InChIKey of 4,4-difluorohex-5-ene-2,3-dione?
The InChIKey is XRVAHAIXRVSKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O2/c1-3-6(7,8)5(10)4(2)9/h3H,1H2,2H3.
What are the key properties of 4,4-difluorohex-5-ene-2,3-dione?
4,4-difluorohex-5-ene-2,3-dione has a molecular weight of 148.11 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorohex-5-ene-2,3-dione is sourced from PubChem (CID 58275620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).