diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate

C11H10F8O4 — CID 15191903

IUPACdiethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate
SMILESCCOC(=O)/C(F)=C(\C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F8O4/c1-3-22-7(20)5(6(12)8(21)23-4-2)9(13,14)10(15,16)11(17,18)19/h3-4H2,1-2H3/b6-5-
InChIKeyZTWOVDFOJVFVOB-WAYWQWQTSA-N
MW358.18 g/mol
LogP3.17
Rot. Bonds6

About diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate

diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate (PubChem CID 15191903) has the molecular formula C11H10F8O4 and a molecular weight of 358.18 g/mol. Its IUPAC name is diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate
PubChem CID15191903
Molecular FormulaC11H10F8O4
Molecular Weight358.18 g/mol
Exact Mass358.05
IUPAC Namediethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate
SMILESCCOC(=O)/C(F)=C(\C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F8O4/c1-3-22-7(20)5(6(12)8(21)23-4-2)9(13,14)10(15,16)11(17,18)19/h3-4H2,1-2H3/b6-5-
InChIKeyZTWOVDFOJVFVOB-WAYWQWQTSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate (CID 15191903) is diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate is CCOC(=O)/C(F)=C(\C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate?
The InChIKey is ZTWOVDFOJVFVOB-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H10F8O4/c1-3-22-7(20)5(6(12)8(21)23-4-2)9(13,14)10(15,16)11(17,18)19/h3-4H2,1-2H3/b6-5-.
What are the key properties of diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate?
diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate has a molecular weight of 358.18 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)but-2-enedioate is sourced from PubChem (CID 15191903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).