2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione

C6F8O2 — CID 21492514

IUPAC2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione
SMILESO=C=C(F)C(F)(F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6F8O2/c7-2(1-15)4(8,9)3(16)5(10,11)6(12,13)14
InChIKeySMPCRFVOFOLOBP-UHFFFAOYSA-N
MW256.05 g/mol
LogP2.07
Rot. Bonds3

About 2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione

2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione (PubChem CID 21492514) has the molecular formula C6F8O2 and a molecular weight of 256.05 g/mol. Its IUPAC name is 2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione.

Molecular Properties

Compound Name2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione
PubChem CID21492514
Molecular FormulaC6F8O2
Molecular Weight256.05 g/mol
Exact Mass255.98
IUPAC Name2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione
SMILESO=C=C(F)C(F)(F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6F8O2/c7-2(1-15)4(8,9)3(16)5(10,11)6(12,13)14
InChIKeySMPCRFVOFOLOBP-UHFFFAOYSA-N
XLogP2.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.05
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione?
The IUPAC name of 2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione (CID 21492514) is 2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione.
What is the SMILES notation for 2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione?
The canonical SMILES for 2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione is O=C=C(F)C(F)(F)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione?
The InChIKey is SMPCRFVOFOLOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F8O2/c7-2(1-15)4(8,9)3(16)5(10,11)6(12,13)14.
What are the key properties of 2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione?
2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione has a molecular weight of 256.05 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,5,5,6,6,6-octafluorohex-1-ene-1,4-dione is sourced from PubChem (CID 21492514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).