2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid

C10H7F13O2 — CID 50741600

IUPAC2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
SMILESCCC(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O2/c1-2-3(4(24)25)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3H,2H2,1H3,(H,24,25)
InChIKeyAYYYDLPIWJFWNG-UHFFFAOYSA-N
MW406.14 g/mol
LogP4.84
Rot. Bonds7

About 2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid

2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid (PubChem CID 50741600) has the molecular formula C10H7F13O2 and a molecular weight of 406.14 g/mol. Its IUPAC name is 2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid.

Molecular Properties

Compound Name2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
PubChem CID50741600
Molecular FormulaC10H7F13O2
Molecular Weight406.14 g/mol
Exact Mass406.02
IUPAC Name2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
SMILESCCC(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O2/c1-2-3(4(24)25)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3H,2H2,1H3,(H,24,25)
InChIKeyAYYYDLPIWJFWNG-UHFFFAOYSA-N
XLogP4.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.14
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid?
The IUPAC name of 2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid (CID 50741600) is 2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid.
What is the SMILES notation for 2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid?
The canonical SMILES for 2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid is CCC(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid?
The InChIKey is AYYYDLPIWJFWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F13O2/c1-2-3(4(24)25)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3H,2H2,1H3,(H,24,25).
What are the key properties of 2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid?
2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid has a molecular weight of 406.14 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid is sourced from PubChem (CID 50741600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).