1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one

C9H2F16O — CID 87966898

IUPAC1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one
SMILESO=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
InChIInChI=1S/C9H2F16O/c10-2(11)6(18,19)8(22,23)4(14,15)1(26)5(16,17)9(24,25)7(20,21)3(12)13/h2-3H
InChIKeyWXTGITZIMZPFAY-UHFFFAOYSA-N
MW430.08 g/mol
LogP4.90
Rot. Bonds8

About 1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one

1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one (PubChem CID 87966898) has the molecular formula C9H2F16O and a molecular weight of 430.08 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one
PubChem CID87966898
Molecular FormulaC9H2F16O
Molecular Weight430.08 g/mol
Exact Mass429.99
IUPAC Name1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one
SMILESO=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
InChIInChI=1S/C9H2F16O/c10-2(11)6(18,19)8(22,23)4(14,15)1(26)5(16,17)9(24,25)7(20,21)3(12)13/h2-3H
InChIKeyWXTGITZIMZPFAY-UHFFFAOYSA-N
XLogP4.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.08
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one?
The IUPAC name of 1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one (CID 87966898) is 1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one.
What is the SMILES notation for 1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one?
The canonical SMILES for 1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one is O=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.
What is the InChIKey of 1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one?
The InChIKey is WXTGITZIMZPFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F16O/c10-2(11)6(18,19)8(22,23)4(14,15)1(26)5(16,17)9(24,25)7(20,21)3(12)13/h2-3H.
What are the key properties of 1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one?
1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one has a molecular weight of 430.08 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one is sourced from PubChem (CID 87966898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).