2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid

C11H7F13O4 — CID 15405272

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H7F13O4/c12-6(13,2-1-3(4(25)26)5(27)28)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3H,1-2H2,(H,25,26)(H,27,28)
InChIKeyAYPSLICMPFXLQI-UHFFFAOYSA-N
MW450.15 g/mol
LogP4.29
Rot. Bonds9

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid (PubChem CID 15405272) has the molecular formula C11H7F13O4 and a molecular weight of 450.15 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid
PubChem CID15405272
Molecular FormulaC11H7F13O4
Molecular Weight450.15 g/mol
Exact Mass450.01
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H7F13O4/c12-6(13,2-1-3(4(25)26)5(27)28)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3H,1-2H2,(H,25,26)(H,27,28)
InChIKeyAYPSLICMPFXLQI-UHFFFAOYSA-N
XLogP4.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.15
LogP ≤ 54.29
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'}

Analyze 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid (CID 15405272) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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)F)C(=O)O.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid?
The InChIKey is AYPSLICMPFXLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F13O4/c12-6(13,2-1-3(4(25)26)5(27)28)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3H,1-2H2,(H,25,26)(H,27,28).
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid?
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid has a molecular weight of 450.15 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid is sourced from PubChem (CID 15405272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).