5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid

C9H9F7O2 — CID 91338437

IUPAC5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid
SMILESCC(C(=O)O)=C(CC(F)(F)F)CC(F)(F)C(F)F
InChIInChI=1S/C9H9F7O2/c1-4(6(17)18)5(3-9(14,15)16)2-8(12,13)7(10)11/h7H,2-3H2,1H3,(H,17,18)
InChIKeyLJKXUUCGLXGUTP-UHFFFAOYSA-N
MW282.16 g/mol
LogP3.63
Rot. Bonds5

About 5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid

5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid (PubChem CID 91338437) has the molecular formula C9H9F7O2 and a molecular weight of 282.16 g/mol. Its IUPAC name is 5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid.

Molecular Properties

Compound Name5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid
PubChem CID91338437
Molecular FormulaC9H9F7O2
Molecular Weight282.16 g/mol
Exact Mass282.05
IUPAC Name5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid
SMILESCC(C(=O)O)=C(CC(F)(F)F)CC(F)(F)C(F)F
InChIInChI=1S/C9H9F7O2/c1-4(6(17)18)5(3-9(14,15)16)2-8(12,13)7(10)11/h7H,2-3H2,1H3,(H,17,18)
InChIKeyLJKXUUCGLXGUTP-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid?
The IUPAC name of 5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid (CID 91338437) is 5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid.
What is the SMILES notation for 5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid?
The canonical SMILES for 5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid is CC(C(=O)O)=C(CC(F)(F)F)CC(F)(F)C(F)F.
What is the InChIKey of 5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid?
The InChIKey is LJKXUUCGLXGUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O2/c1-4(6(17)18)5(3-9(14,15)16)2-8(12,13)7(10)11/h7H,2-3H2,1H3,(H,17,18).
What are the key properties of 5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid?
5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid has a molecular weight of 282.16 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid is sourced from PubChem (CID 91338437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).