3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene

C12H6F16 — CID 2737145

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C
InChIInChI=1S/C12H6F16/c1-3-5(13,14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)4-2/h3-4H,1-2H2
InChIKeyJJLUWYULIBMDGF-UHFFFAOYSA-N
MW454.15 g/mol
LogP6.44
Rot. Bonds9

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene (PubChem CID 2737145) has the molecular formula C12H6F16 and a molecular weight of 454.15 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene
PubChem CID2737145
Molecular FormulaC12H6F16
Molecular Weight454.15 g/mol
Exact Mass454.02
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C
InChIInChI=1S/C12H6F16/c1-3-5(13,14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)4-2/h3-4H,1-2H2
InChIKeyJJLUWYULIBMDGF-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene (CID 2737145) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene is C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene?
The InChIKey is JJLUWYULIBMDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F16/c1-3-5(13,14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)4-2/h3-4H,1-2H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene has a molecular weight of 454.15 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorododeca-1,11-diene is sourced from PubChem (CID 2737145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).