4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid

C9H5F13O2 — CID 2776244

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid
SMILESO=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13O2/c10-4(11,2-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2,(H,23,24)
InChIKeyAAEJJSZYNKXKSW-UHFFFAOYSA-N
MW392.11 g/mol
LogP4.59
Rot. Bonds7

About 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid (PubChem CID 2776244) has the molecular formula C9H5F13O2 and a molecular weight of 392.11 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid
PubChem CID2776244
Molecular FormulaC9H5F13O2
Molecular Weight392.11 g/mol
Exact Mass392.01
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid
SMILESO=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13O2/c10-4(11,2-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2,(H,23,24)
InChIKeyAAEJJSZYNKXKSW-UHFFFAOYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.11
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Perfluorooctanoic acid
CID 9554
Perfluoroheptanoic acid
CID 67818
Perfluorononanoic acid
CID 67821
Perfluorodecanoic acid
CID 9555
Perfluoroundecanoic acid
CID 77222
3:3 Fluorotelomer carboxylic acid
CID 2774909
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoic acid
CID 11783764
Perfluorododecanoic acid
CID 67545
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoic acid
CID 6434
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid
CID 15243
Perfluorotetradecanoic acid
CID 67822
Perfluorooctadecanoic acid
CID 167547

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid (CID 2776244) is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid is O=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid?
The InChIKey is AAEJJSZYNKXKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F13O2/c10-4(11,2-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2,(H,23,24).
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid?
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid has a molecular weight of 392.11 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid is sourced from PubChem (CID 2776244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).