(5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one

C9H3F7O4 — CID 102045720

IUPAC(5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one
SMILESO=C1O/C(=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1O
InChIInChI=1S/C9H3F7O4/c10-7(11,8(12,13)9(14,15)16)5(18)2-3-1-4(17)6(19)20-3/h1-2,17H/b3-2+
InChIKeyVQVDJUGSRQFLBD-NSCUHMNNSA-N
MW308.11 g/mol
LogP2.27
Rot. Bonds3

About (5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one

(5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one (PubChem CID 102045720) has the molecular formula C9H3F7O4 and a molecular weight of 308.11 g/mol. Its IUPAC name is (5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one.

Molecular Properties

Compound Name(5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one
PubChem CID102045720
Molecular FormulaC9H3F7O4
Molecular Weight308.11 g/mol
Exact Mass307.99
IUPAC Name(5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one
SMILESO=C1O/C(=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1O
InChIInChI=1S/C9H3F7O4/c10-7(11,8(12,13)9(14,15)16)5(18)2-3-1-4(17)6(19)20-3/h1-2,17H/b3-2+
InChIKeyVQVDJUGSRQFLBD-NSCUHMNNSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.11
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 (5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one?
The IUPAC name of (5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one (CID 102045720) is (5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one.
What is the SMILES notation for (5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one?
The canonical SMILES for (5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one is O=C1O/C(=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C1O.
What is the InChIKey of (5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one?
The InChIKey is VQVDJUGSRQFLBD-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H3F7O4/c10-7(11,8(12,13)9(14,15)16)5(18)2-3-1-4(17)6(19)20-3/h1-2,17H/b3-2+.
What are the key properties of (5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one?
(5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one has a molecular weight of 308.11 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one is sourced from PubChem (CID 102045720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).