3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene

C12H6F16 — CID 91588950

IUPAC3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C=C)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F16/c1-3-5(13,8(18,19)12(26,27)28)7(16,17)10(22,23)11(24,25)9(20,21)6(14,15)4-2/h3-4H,1-2H2
InChIKeyCZLKTNBFZWLFFJ-UHFFFAOYSA-N
MW454.15 g/mol
LogP6.44
Rot. Bonds8

About 3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene

3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene (PubChem CID 91588950) has the molecular formula C12H6F16 and a molecular weight of 454.15 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene
PubChem CID91588950
Molecular FormulaC12H6F16
Molecular Weight454.15 g/mol
Exact Mass454.02
IUPAC Name3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C=C)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F16/c1-3-5(13,8(18,19)12(26,27)28)7(16,17)10(22,23)11(24,25)9(20,21)6(14,15)4-2/h3-4H,1-2H2
InChIKeyCZLKTNBFZWLFFJ-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.15
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-3-methyl-10-(trifluoromethyl)undec-1-ene
CID 12045648
1,1,1,2,2,3,3,4,4,5,5,6,6,10,10,11,11,12,12,13,13,14,14,15,15,15-Hexacosafluoro-8-prop-2-enylpentadecane
CID 162538604
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-10-(trifluoromethyl)-1-undecene
CID 12045641
3-Ethenyl-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-1-ene
CID 18755105
5-Ethenyl-1,1,1,2,2,3,3,4,4-nonafluorodecane
CID 19760605
12,12,13,13,13-Pentafluoro-8-methyltridec-1-ene
CID 20579541
13,13,14,14,14-Pentafluoro-8-methyltetradec-1-ene
CID 20579542
13,13,14,14,14-Pentafluoro-9-methyltetradec-1-ene
CID 20579543
3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluoro-3-propan-2-yloct-1-ene
CID 23190443
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-3-methylnon-1-ene
CID 54167413
5-Ethenyl-1,1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane
CID 54450111
8,9,9,9-Tetrafluoro-4,6,8-tris(trifluoromethyl)non-1-ene
CID 57709768

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene (CID 91588950) is 3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene is C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C=C)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene?
The InChIKey is CZLKTNBFZWLFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F16/c1-3-5(13,8(18,19)12(26,27)28)7(16,17)10(22,23)11(24,25)9(20,21)6(14,15)4-2/h3-4H,1-2H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene?
3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene has a molecular weight of 454.15 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(1,1,2,2,2-pentafluoroethyl)deca-1,9-diene is sourced from PubChem (CID 91588950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).