9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane

C15H15F17 — CID 91148489

IUPAC9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane
SMILESCCC(CC(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F17/c1-4-7(5-6(2)3)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6-7H,4-5H2,1-3H3
InChIKeyMNVAOFFESBJLCY-UHFFFAOYSA-N
MW518.25 g/mol
LogP8.07
Rot. Bonds10

About 9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane

9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane (PubChem CID 91148489) has the molecular formula C15H15F17 and a molecular weight of 518.25 g/mol. Its IUPAC name is 9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane.

Molecular Properties

Compound Name9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane
PubChem CID91148489
Molecular FormulaC15H15F17
Molecular Weight518.25 g/mol
Exact Mass518.09
IUPAC Name9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane
SMILESCCC(CC(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F17/c1-4-7(5-6(2)3)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6-7H,4-5H2,1-3H3
InChIKeyMNVAOFFESBJLCY-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.25
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane?
The IUPAC name of 9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane (CID 91148489) is 9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane.
What is the SMILES notation for 9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane?
The canonical SMILES for 9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane is CCC(CC(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane?
The InChIKey is MNVAOFFESBJLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F17/c1-4-7(5-6(2)3)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6-7H,4-5H2,1-3H3.
What are the key properties of 9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane?
9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane has a molecular weight of 518.25 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane is sourced from PubChem (CID 91148489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).