2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid

C13H7F17O4 — CID 11284259

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H7F17O4/c14-6(15,2-1-3(4(31)32)5(33)34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3H,1-2H2,(H,31,32)(H,33,34)
InChIKeyGDJGFJSXWIXQLR-UHFFFAOYSA-N
MW550.16 g/mol
LogP5.56
Rot. Bonds11

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid (PubChem CID 11284259) has the molecular formula C13H7F17O4 and a molecular weight of 550.16 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid
PubChem CID11284259
Molecular FormulaC13H7F17O4
Molecular Weight550.16 g/mol
Exact Mass550.01
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H7F17O4/c14-6(15,2-1-3(4(31)32)5(33)34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3H,1-2H2,(H,31,32)(H,33,34)
InChIKeyGDJGFJSXWIXQLR-UHFFFAOYSA-N
XLogP5.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.16
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid (CID 11284259) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid is O=C(O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid?
The InChIKey is GDJGFJSXWIXQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F17O4/c14-6(15,2-1-3(4(31)32)5(33)34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3H,1-2H2,(H,31,32)(H,33,34).
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid?
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid has a molecular weight of 550.16 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)propanedioic acid is sourced from PubChem (CID 11284259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).