(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid

C11HF19O2 — CID 139597276

IUPAC(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C11HF19O2/c12-1(2(13)6(18,19)20)4(14,15)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)5(16,17)3(31)32/h(H,31,32)/b2-1+
InChIKeyUEYLQBDKJLWZKD-OWOJBTEDSA-N
MW526.09 g/mol
LogP6.23
Rot. Bonds8

About (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid

(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid (PubChem CID 139597276) has the molecular formula C11HF19O2 and a molecular weight of 526.09 g/mol. Its IUPAC name is (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid.

Molecular Properties

Compound Name(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid
PubChem CID139597276
Molecular FormulaC11HF19O2
Molecular Weight526.09 g/mol
Exact Mass525.97
IUPAC Name(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C11HF19O2/c12-1(2(13)6(18,19)20)4(14,15)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)5(16,17)3(31)32/h(H,31,32)/b2-1+
InChIKeyUEYLQBDKJLWZKD-OWOJBTEDSA-N
XLogP6.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.09
LogP ≤ 56.23
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 (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid?
The IUPAC name of (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid (CID 139597276) is (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid.
What is the SMILES notation for (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid?
The canonical SMILES for (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)F.
What is the InChIKey of (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid?
The InChIKey is UEYLQBDKJLWZKD-OWOJBTEDSA-N. The full InChI is InChI=1S/C11HF19O2/c12-1(2(13)6(18,19)20)4(14,15)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)5(16,17)3(31)32/h(H,31,32)/b2-1+.
What are the key properties of (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid?
(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid has a molecular weight of 526.09 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,11,11-nonadecafluoroundec-9-enoic acid is sourced from PubChem (CID 139597276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).