(E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate

C9H8F5O4- — CID 7108571

IUPAC(E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate
SMILESO=C([O-])/C=C/C(=O)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5O4/c10-8(11,9(12,13)14)4-1-5-18-7(17)3-2-6(15)16/h2-3H,1,4-5H2,(H,15,16)/p-1/b3-2+
InChIKeyDMNXHLVQWNHIFS-NSCUHMNNSA-M
MW275.15 g/mol
LogP0.81
Rot. Bonds6

About (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate

(E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate (PubChem CID 7108571) has the molecular formula C9H8F5O4- and a molecular weight of 275.15 g/mol. Its IUPAC name is (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate.

Molecular Properties

Compound Name(E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate
PubChem CID7108571
Molecular FormulaC9H8F5O4-
Molecular Weight275.15 g/mol
Exact Mass275.03
IUPAC Name(E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate
SMILESO=C([O-])/C=C/C(=O)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5O4/c10-8(11,9(12,13)14)4-1-5-18-7(17)3-2-6(15)16/h2-3H,1,4-5H2,(H,15,16)/p-1/b3-2+
InChIKeyDMNXHLVQWNHIFS-NSCUHMNNSA-M
XLogP0.81
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate
CID 174343988
zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)
CID 162085133
4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 154318664
(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636
cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104
strontium bis(4-dodecoxy-4-oxobut-2-enoate)
CID 173326480
sodium (E)-4-dodecoxy-4-oxobut-2-enoate
CID 23706298
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
CID 86744016

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate?
The IUPAC name of (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate (CID 7108571) is (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate.
What is the SMILES notation for (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate?
The canonical SMILES for (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate is O=C([O-])/C=C/C(=O)OCCCC(F)(F)C(F)(F)F.
What is the InChIKey of (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate?
The InChIKey is DMNXHLVQWNHIFS-NSCUHMNNSA-M. The full InChI is InChI=1S/C9H9F5O4/c10-8(11,9(12,13)14)4-1-5-18-7(17)3-2-6(15)16/h2-3H,1,4-5H2,(H,15,16)/p-1/b3-2+.
What are the key properties of (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate?
(E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate has a molecular weight of 275.15 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate is sourced from PubChem (CID 7108571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).