1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate

C6H5F3O4 — CID 150478604

IUPAC1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC(F)(F)F
InChIInChI=1S/C6H5F3O4/c1-12-4(10)2-3-5(11)13-6(7,8)9/h2-3H,1H3/b3-2-
InChIKeyHTIFQMURIUAQHO-IHWYPQMZSA-N
MW198.10 g/mol
LogP0.78
Rot. Bonds2

About 1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate

1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate (PubChem CID 150478604) has the molecular formula C6H5F3O4 and a molecular weight of 198.10 g/mol. Its IUPAC name is 1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate
PubChem CID150478604
Molecular FormulaC6H5F3O4
Molecular Weight198.10 g/mol
Exact Mass198.01
IUPAC Name1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC(F)(F)F
InChIInChI=1S/C6H5F3O4/c1-12-4(10)2-3-5(11)13-6(7,8)9/h2-3H,1H3/b3-2-
InChIKeyHTIFQMURIUAQHO-IHWYPQMZSA-N
XLogP0.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.10
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 160615105
CID 160615105
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
4-O-(2,3-dimethyl-4-oxo-4-silyloxybutan-2-yl) 1-O-methyl (Z)-but-2-enedioate
CID 173141328
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
trifluoromethyl prop-2-enoate
CID 10197737
bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate
CID 87522002
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
CID 87138094
CID 87138094
dimethyl octa-2,4,6-trienedioate
CID 5250542
bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate
CID 88826242
bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate
CID 88614543
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate (CID 150478604) is 1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)OC(F)(F)F.
What is the InChIKey of 1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate?
The InChIKey is HTIFQMURIUAQHO-IHWYPQMZSA-N. The full InChI is InChI=1S/C6H5F3O4/c1-12-4(10)2-3-5(11)13-6(7,8)9/h2-3H,1H3/b3-2-.
What are the key properties of 1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate?
1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate has a molecular weight of 198.10 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate is sourced from PubChem (CID 150478604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).