3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid

C14H9F17O2 — CID 173018130

IUPAC3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid
SMILESO=C(O)C(=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H9F17O2/c15-6(5(7(32)33)11(23,24)25)10(21,22)13(28,29)14(30,31)12(26,27)8(16,17)3-1-2-4-9(18,19)20/h1-4H2,(H,32,33)
InChIKeyOZYJSIUADJVHHE-UHFFFAOYSA-N
MW532.19 g/mol
LogP7.16
Rot. Bonds10

About 3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid

3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid (PubChem CID 173018130) has the molecular formula C14H9F17O2 and a molecular weight of 532.19 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid
PubChem CID173018130
Molecular FormulaC14H9F17O2
Molecular Weight532.19 g/mol
Exact Mass532.03
IUPAC Name3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid
SMILESO=C(O)C(=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H9F17O2/c15-6(5(7(32)33)11(23,24)25)10(21,22)13(28,29)14(30,31)12(26,27)8(16,17)3-1-2-4-9(18,19)20/h1-4H2,(H,32,33)
InChIKeyOZYJSIUADJVHHE-UHFFFAOYSA-N
XLogP7.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.19
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid?
The IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid (CID 173018130) is 3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid.
What is the SMILES notation for 3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid?
The canonical SMILES for 3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid is O=C(O)C(=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid?
The InChIKey is OZYJSIUADJVHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F17O2/c15-6(5(7(32)33)11(23,24)25)10(21,22)13(28,29)14(30,31)12(26,27)8(16,17)3-1-2-4-9(18,19)20/h1-4H2,(H,32,33).
What are the key properties of 3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid?
3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid has a molecular weight of 532.19 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid is sourced from PubChem (CID 173018130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).