(5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one

C11H11F3O4 — CID 102045718

IUPAC(5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one
SMILESCCCCC1=C(O)C(=O)O/C1=C/C(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-2-3-4-6-7(18-10(17)9(6)16)5-8(15)11(12,13)14/h5,16H,2-4H2,1H3/b7-5+
InChIKeyXONIKHBMWQDDLZ-FNORWQNLSA-N
MW264.20 g/mol
LogP2.56
Rot. Bonds4

About (5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one

(5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one (PubChem CID 102045718) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is (5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one.

Molecular Properties

Compound Name(5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one
PubChem CID102045718
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Name(5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one
SMILESCCCCC1=C(O)C(=O)O/C1=C/C(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-2-3-4-6-7(18-10(17)9(6)16)5-8(15)11(12,13)14/h5,16H,2-4H2,1H3/b7-5+
InChIKeyXONIKHBMWQDDLZ-FNORWQNLSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-4-ethyl-5-(3,3,4,4,5,5,5-heptafluoro-2-oxopentylidene)-3-hydroxyfuran-2-one
CID 102045711
(5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one
CID 102045719
(5Z)-5-ethylidene-3-hydroxy-4-propanoylfuran-2-one
CID 21605569
ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 101066217
ethyl (2Z)-2-(4-hydroxy-5-oxo-3-propylfuran-2-ylidene)acetate
CID 101415780

Frequently Asked Questions

What is the IUPAC name of (5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one?
The IUPAC name of (5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one (CID 102045718) is (5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one.
What is the SMILES notation for (5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one?
The canonical SMILES for (5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one is CCCCC1=C(O)C(=O)O/C1=C/C(=O)C(F)(F)F.
What is the InChIKey of (5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one?
The InChIKey is XONIKHBMWQDDLZ-FNORWQNLSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-2-3-4-6-7(18-10(17)9(6)16)5-8(15)11(12,13)14/h5,16H,2-4H2,1H3/b7-5+.
What are the key properties of (5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one?
(5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one has a molecular weight of 264.20 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one is sourced from PubChem (CID 102045718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).