ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate

C11H5F15O2 — CID 134919125

IUPACethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate
SMILESCCOC(=O)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F15O2/c1-2-28-5(27)3(12)4(13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H2,1H3/b4-3+
InChIKeyYHQBKDLBTAUZOB-ONEGZZNKSA-N
MW454.13 g/mol
LogP5.44
Rot. Bonds7

About ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate

ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate (PubChem CID 134919125) has the molecular formula C11H5F15O2 and a molecular weight of 454.13 g/mol. Its IUPAC name is ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate
PubChem CID134919125
Molecular FormulaC11H5F15O2
Molecular Weight454.13 g/mol
Exact Mass454.01
IUPAC Nameethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate
SMILESCCOC(=O)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F15O2/c1-2-28-5(27)3(12)4(13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H2,1H3/b4-3+
InChIKeyYHQBKDLBTAUZOB-ONEGZZNKSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.13
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate?
The IUPAC name of ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate (CID 134919125) is ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate.
What is the SMILES notation for ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate?
The canonical SMILES for ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate is CCOC(=O)/C(F)=C(\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 ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate?
The InChIKey is YHQBKDLBTAUZOB-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H5F15O2/c1-2-28-5(27)3(12)4(13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate?
ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate has a molecular weight of 454.13 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoronon-2-enoate is sourced from PubChem (CID 134919125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).