(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid

C9HF15O2 — CID 139597425

IUPAC(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid
SMILESO=C(O)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/C9HF15O2/c10-1(2(11)6(16,17)18)4(12,13)7(19,20)9(23,24)8(21,22)5(14,15)3(25)26/h(H,25,26)/b2-1+
InChIKeyVAZOKPJSDFICQA-OWOJBTEDSA-N
MW426.08 g/mol
LogP4.96
Rot. Bonds6

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

(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid (PubChem CID 139597425) has the molecular formula C9HF15O2 and a molecular weight of 426.08 g/mol. Its IUPAC name is (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid.

Molecular Properties

Compound Name(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid
PubChem CID139597425
Molecular FormulaC9HF15O2
Molecular Weight426.08 g/mol
Exact Mass425.97
IUPAC Name(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid
SMILESO=C(O)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/C9HF15O2/c10-1(2(11)6(16,17)18)4(12,13)7(19,20)9(23,24)8(21,22)5(14,15)3(25)26/h(H,25,26)/b2-1+
InChIKeyVAZOKPJSDFICQA-OWOJBTEDSA-N
XLogP4.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.08
LogP ≤ 54.96
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)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid?
The IUPAC name of (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid (CID 139597425) is (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid.
What is the SMILES notation for (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid?
The canonical SMILES for (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid is O=C(O)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)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid?
The InChIKey is VAZOKPJSDFICQA-OWOJBTEDSA-N. The full InChI is InChI=1S/C9HF15O2/c10-1(2(11)6(16,17)18)4(12,13)7(19,20)9(23,24)8(21,22)5(14,15)3(25)26/h(H,25,26)/b2-1+.
What are the key properties of (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid?
(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid has a molecular weight of 426.08 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,9-pentadecafluoronon-7-enoic acid is sourced from PubChem (CID 139597425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).