1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione

C8H6F6O2 — CID 23042328

IUPAC1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione
SMILESC=CCC(F)C(=O)C(F)(F)C(=O)C(F)(F)F
InChIInChI=1S/C8H6F6O2/c1-2-3-4(9)5(15)7(10,11)6(16)8(12,13)14/h2,4H,1,3H2
InChIKeyJKKVJXYECVLUEB-UHFFFAOYSA-N
MW248.12 g/mol
LogP2.24
Rot. Bonds5

About 1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione

1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione (PubChem CID 23042328) has the molecular formula C8H6F6O2 and a molecular weight of 248.12 g/mol. Its IUPAC name is 1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione.

Molecular Properties

Compound Name1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione
PubChem CID23042328
Molecular FormulaC8H6F6O2
Molecular Weight248.12 g/mol
Exact Mass248.03
IUPAC Name1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione
SMILESC=CCC(F)C(=O)C(F)(F)C(=O)C(F)(F)F
InChIInChI=1S/C8H6F6O2/c1-2-3-4(9)5(15)7(10,11)6(16)8(12,13)14/h2,4H,1,3H2
InChIKeyJKKVJXYECVLUEB-UHFFFAOYSA-N
XLogP2.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluorooct-7-ene-2,4-dione
CID 14573424
7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptadecafluorotetradec-1-en-4-one
CID 102001690
1,1,1,2,2,3,3-Heptafluorooct-7-en-4-one
CID 14112670
6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Pentadecafluorododec-1-en-5-one
CID 14112690
6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoroundec-1-en-5-one
CID 14973850
1,1,1,2,2-Pentafluorotetradec-13-en-6-one
CID 22033192
6,6,7-Trifluorooct-7-ene-2,4-dione
CID 58864048
6,6,7,7-Tetrafluoronon-8-ene-2,4-dione
CID 58864051
6,6,7,7,8,8,9,9-Octafluoroundec-10-ene-2,4-dione
CID 58864065
7,7,8,8-Tetrafluorodec-9-ene-2,4-dione
CID 58864073
1,1,1-Trifluorooct-7-en-2-one
CID 140564304
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Heptadecafluorotridec-1-en-5-one
CID 10918122

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione?
The IUPAC name of 1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione (CID 23042328) is 1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione.
What is the SMILES notation for 1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione?
The canonical SMILES for 1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione is C=CCC(F)C(=O)C(F)(F)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione?
The InChIKey is JKKVJXYECVLUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6O2/c1-2-3-4(9)5(15)7(10,11)6(16)8(12,13)14/h2,4H,1,3H2.
What are the key properties of 1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione?
1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione has a molecular weight of 248.12 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,5-hexafluorooct-7-ene-2,4-dione is sourced from PubChem (CID 23042328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).