ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate

C10H11F3O4 — CID 170661182

IUPACethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate
SMILESCCOC(=O)C(/C=C/C(=O)C(F)(F)F)=C(/C)O
InChIInChI=1S/C10H11F3O4/c1-3-17-9(16)7(6(2)14)4-5-8(15)10(11,12)13/h4-5,14H,3H2,1-2H3/b5-4+,7-6-
InChIKeyMOSXPKRBCFJETN-DEQVHDEQSA-N
MW252.19 g/mol
LogP2.07
Rot. Bonds4

About ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate

ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate (PubChem CID 170661182) has the molecular formula C10H11F3O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate.

Molecular Properties

Compound Nameethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate
PubChem CID170661182
Molecular FormulaC10H11F3O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Nameethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate
SMILESCCOC(=O)C(/C=C/C(=O)C(F)(F)F)=C(/C)O
InChIInChI=1S/C10H11F3O4/c1-3-17-9(16)7(6(2)14)4-5-8(15)10(11,12)13/h4-5,14H,3H2,1-2H3/b5-4+,7-6-
InChIKeyMOSXPKRBCFJETN-DEQVHDEQSA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 15438220
4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 159823844
(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium
CID 21022158
ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 135430182
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate
CID 15930970
4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
CID 72745242
(Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 124647789
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
CID 89323196
ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate
CID 57075725
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate?
The IUPAC name of ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate (CID 170661182) is ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate.
What is the SMILES notation for ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate?
The canonical SMILES for ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate is CCOC(=O)C(/C=C/C(=O)C(F)(F)F)=C(/C)O.
What is the InChIKey of ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate?
The InChIKey is MOSXPKRBCFJETN-DEQVHDEQSA-N. The full InChI is InChI=1S/C10H11F3O4/c1-3-17-9(16)7(6(2)14)4-5-8(15)10(11,12)13/h4-5,14H,3H2,1-2H3/b5-4+,7-6-.
What are the key properties of ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate?
ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate has a molecular weight of 252.19 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate is sourced from PubChem (CID 170661182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).