methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate

C8H9F3O4 — CID 87557802

IUPACmethyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate
SMILESCOC(=O)/C(=C/CC(=O)C(F)(F)F)OC
InChIInChI=1S/C8H9F3O4/c1-14-5(7(13)15-2)3-4-6(12)8(9,10)11/h3H,4H2,1-2H3/b5-3-
InChIKeyMJTRGVOEGVLXRK-HYXAFXHYSA-N
MW226.15 g/mol
LogP1.21
Rot. Bonds4

About methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate

methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate (PubChem CID 87557802) has the molecular formula C8H9F3O4 and a molecular weight of 226.15 g/mol. Its IUPAC name is methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate
PubChem CID87557802
Molecular FormulaC8H9F3O4
Molecular Weight226.15 g/mol
Exact Mass226.05
IUPAC Namemethyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate
SMILESCOC(=O)/C(=C/CC(=O)C(F)(F)F)OC
InChIInChI=1S/C8H9F3O4/c1-14-5(7(13)15-2)3-4-6(12)8(9,10)11/h3H,4H2,1-2H3/b5-3-
InChIKeyMJTRGVOEGVLXRK-HYXAFXHYSA-N
XLogP1.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.21
H-Bond Donors ≤ 50
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'}

Analyze methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-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

dimethyl 4-oxo-4H-pyran-2,6-dicarboxylate
CID 830685
4H-Pyran-2-carboxylic acid, 4-oxo-6-(trifluoromethyl)-, ethyl ester
CID 16766595
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate
CID 134931930
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate
CID 134932606
Methyl 2-(acetyloxy)hex-2-enoate
CID 57322991
Ethyl 2-(acetyloxy)-4-oxopent-2-enoate
CID 71406766
Methyl 6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate
CID 86045720
(2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate
CID 139809239
Ethyl (R)-5-methyl-4-oxo-5-(trifluoromethyl)-4,5-dihydrofuran-2-carboxylate
CID 166161631
ethyl (Z)-2-acetyloxy-3-(2,2-difluorocyclopropyl)prop-2-enoate
CID 171479086
Ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate
CID 175602834
Ethyl 2-(trifluoromethyl)-2,3-dihydrofuran-5-carboxylate
CID 175997289

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate?
The IUPAC name of methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate (CID 87557802) is methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate.
What is the SMILES notation for methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate?
The canonical SMILES for methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate is COC(=O)/C(=C/CC(=O)C(F)(F)F)OC.
What is the InChIKey of methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate?
The InChIKey is MJTRGVOEGVLXRK-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H9F3O4/c1-14-5(7(13)15-2)3-4-6(12)8(9,10)11/h3H,4H2,1-2H3/b5-3-.
What are the key properties of methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate?
methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate has a molecular weight of 226.15 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6,6,6-trifluoro-2-methoxy-5-oxohex-2-enoate is sourced from PubChem (CID 87557802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).