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

C13H15F3O4 — CID 102045719

IUPAC(5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one
SMILESCCCCCCC1=C(O)C(=O)O/C1=C/C(=O)C(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-2-3-4-5-6-8-9(20-12(19)11(8)18)7-10(17)13(14,15)16/h7,18H,2-6H2,1H3/b9-7+
InChIKeyZJIPYXDWZBVGJM-VQHVLOKHSA-N
MW292.25 g/mol
LogP3.34
Rot. Bonds6

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

(5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one (PubChem CID 102045719) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is (5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one.

Molecular Properties

Compound Name(5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one
PubChem CID102045719
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name(5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one
SMILESCCCCCCC1=C(O)C(=O)O/C1=C/C(=O)C(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-2-3-4-5-6-8-9(20-12(19)11(8)18)7-10(17)13(14,15)16/h7,18H,2-6H2,1H3/b9-7+
InChIKeyZJIPYXDWZBVGJM-VQHVLOKHSA-N
XLogP3.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
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'}

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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-butyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one
CID 102045718
ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 101415781
ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 101415782
ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate
CID 101415783
ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate
CID 101415784
ethyl (2Z)-2-(3-decyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 101415786

Frequently Asked Questions

What is the IUPAC name of (5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one?
The IUPAC name of (5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one (CID 102045719) is (5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one.
What is the SMILES notation for (5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one?
The canonical SMILES for (5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one is CCCCCCC1=C(O)C(=O)O/C1=C/C(=O)C(F)(F)F.
What is the InChIKey of (5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one?
The InChIKey is ZJIPYXDWZBVGJM-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-2-3-4-5-6-8-9(20-12(19)11(8)18)7-10(17)13(14,15)16/h7,18H,2-6H2,1H3/b9-7+.
What are the key properties of (5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one?
(5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one has a molecular weight of 292.25 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-hexyl-3-hydroxy-5-(3,3,3-trifluoro-2-oxopropylidene)furan-2-one is sourced from PubChem (CID 102045719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).