ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid

C14H14F15NO3 — CID 143490814

IUPACethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
SMILESCC.O=C(O)CCC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F15NO3.C2H6/c13-6(14,3-28-4(29)1-2-5(30)31)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27;1-2/h1-3H2,(H,28,29)(H,30,31);1-2H3
InChIKeyDGMZCHHEYIVAIC-UHFFFAOYSA-N
MW529.24 g/mol
LogP5.37
Rot. Bonds10

About ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid

ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid (PubChem CID 143490814) has the molecular formula C14H14F15NO3 and a molecular weight of 529.24 g/mol. Its IUPAC name is ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid.

Molecular Properties

Compound Nameethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
PubChem CID143490814
Molecular FormulaC14H14F15NO3
Molecular Weight529.24 g/mol
Exact Mass529.07
IUPAC Nameethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
SMILESCC.O=C(O)CCC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F15NO3.C2H6/c13-6(14,3-28-4(29)1-2-5(30)31)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27;1-2/h1-3H2,(H,28,29)(H,30,31);1-2H3
InChIKeyDGMZCHHEYIVAIC-UHFFFAOYSA-N
XLogP5.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.24
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid?
The IUPAC name of ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid (CID 143490814) is ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid.
What is the SMILES notation for ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid?
The canonical SMILES for ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid is CC.O=C(O)CCC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid?
The InChIKey is DGMZCHHEYIVAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F15NO3.C2H6/c13-6(14,3-28-4(29)1-2-5(30)31)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27;1-2/h1-3H2,(H,28,29)(H,30,31);1-2H3.
What are the key properties of ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid?
ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid has a molecular weight of 529.24 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid is sourced from PubChem (CID 143490814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).